cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/zoqwdaugocuflp-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H18N6O2/c1-3-5-6-12-9-20(18-16-12)14-11(7-15)8-19(17-14)10-13(21)22-4-2/h8-9H,3-6,10H2,1-2H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 303 (100) [M]+1,HRMS–FAB (C14H19O2N6)(m/z): [M + H]+ Calcd 303.1564; Found 303.1566.
DOI: 10.14272/zoqwdaugocuflp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H18N6O2/c1-3-5-6-12-9-20(18-16-12)14-11(7-15)8-19(17-14)10-13(21)22-4-2/h8-9H,3-6,10H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 165.9, 149.0, 146.6, 138.3, 119.0, 111.1, 86.2, 62.8, 53.9, 31.2, 25.1, 22.2, 14.1, 13.8.
DOI: 10.14272/zoqwdaugocuflp-uhfffaoysa-n.1
title: ethyl 2-(3-(4-butyl-1H-1,2,3-triazol-1-yl)-4-cyano-1H-pyrazol-1-yl)acetate
title: InChI=1S/C14H18N6O2/c1-3-5-6-12-9-20(18-16-12)14-11(7-15)8-19(17-14)10-13(21)22-4-2/h8-9H,3-6,10H2,1-2H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C14H18N6O2/c1-3-5-6-12-9-20(18-16-12)14-11(7-15)8-19(17-14)10-13(21)22-4-2/h8-9H,3-6,10H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CCCCc1nnn(c1)c1nn(cc1C#N)CC(=O)OCC, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-19846

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 54.1 - 54.9 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/zoqwdaugocuflp-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C14H18N6O2/c1-3-5-6-12-9-20(18-16-12)14-11(7-15)8-19(17-14)10-13(21)22-4-2/h8-9H,3-6,10H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/cddxwuajgldukh-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H17N5O2/c1-3-5-6-9-8-17(16-14-9)11-10(7-13-15-11)12(18)19-4-2/h7-8H,3-6H2,1-2H3,(H,13,15)

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3157 (m), 2955 (m), 2929 (m), 2871 (w), 2860 (w), 1711 (vs), 1558 (w), 1523 (vs), 1477 (w), 1466 (w), 1446 (w), 1408 (w), 1394 (w), 1373 (m), 1334 (w), 1306 (m), 1254 (m), 1222 (m), 1211 (m), 1184 (w), 1171 (w), 1111 (vs), 1085 (s), 1038 (vs), 1020 (s), 983 (m), 941 (w), 902 (w), 860 (m), 829 (s), 772 (vs), 732 (w), 694 (w), 646 (w), 619 (w), 578 (s), 511 (w), 455 (w), 408 (w), 382 (w) cm–1.
DOI: 10.14272/cddxwuajgldukh-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H17N5O2/c1-3-5-6-9-8-17(16-14-9)11-10(7-13-15-11)12(18)19-4-2/h7-8H,3-6H2,1-2H3,(H,13,15)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.11583/dtu.22259725
title: Indvendig isolering - udvikling og test af metode

description: <i>Indvendig isolering - udvikling og test af metode med organiske, cellulosebaserede isoleringsmaterialer.</i>Testdata, fotos og resultater fra skimmelundersøgelser fra forsøg udført 2020-2022 i udendørs test-containere på DTU's forsøgsareal Nordvej - "Bygning 120".2. udgave (siden 14-02-2024): Tilføjet Excel-filer: <i>2023.09.25_Måledata_testvægge (inkl. udendørs data)_Nye graf farver.xlsx</i> med omfattende måledata og <i>Wood moisture content_Measurements.xlsx</i> med data fra træfugtdyvler, samt to grupper af billedfiler med fotos af skimmelvækst i petriskåle. Endeligt er tilføjet <i>Materialer og metoder.pdf</i>, der giver overblik over opsætninger og måleudstyr.----<i>Internal insulation - development and testing of a method with organic, cellulose-based insulation materials.</i>Test data, photos and results from mould investigations from experiments carried out 2020-2022 in outdoor test containers at DTU's test area on Nordvej - "Building 120".2nd edition (since 14-02-2024): Added Excel files: <i>2023.09.25_Measurement data_test walls (incl. outdoor data)_New graph colors.xlsx</i> with comprehensive data from moisture measurements in walls and <i>Wood moisture content_Measurements.xlsx</i> with data from wood moisture dowels, as well as two groups of image files with photos of mould growth in petri dishes. Finally, <i>Materials and methods.pdf </i>has been added, which gives an overview of setups and measuring equipment.
DOI: 10.11583/dtu.22259725.v2
title: Indvendig isolering - udvikling og test af metode

description: <i>Indvendig isolering - udvikling og test af metode med organiske, cellulosebaserede isoleringsmaterialer.</i>Testdata, fotos og resultater fra skimmelundersøgelser fra forsøg udført 2020-2022 i udendørs test-containere på DTU's forsøgsareal Nordvej - "Bygning 120".2. udgave (siden 14-02-2024): Tilføjet Excel-filer: <i>2023.09.25_Måledata_testvægge (inkl. udendørs data)_Nye graf farver.xlsx</i> med omfattende måledata og <i>Wood moisture content_Measurements.xlsx</i> med data fra træfugtdyvler, samt to grupper af billedfiler med fotos af skimmelvækst i petriskåle. Endeligt er tilføjet <i>Materialer og metoder.pdf</i>, der giver overblik over opsætninger og måleudstyr.----<i>Internal insulation - development and testing of a method with organic, cellulose-based insulation materials.</i>Test data, photos and results from mould investigations from experiments carried out 2020-2022 in outdoor test containers at DTU's test area on Nordvej - "Building 120".2nd edition (since 14-02-2024): Added Excel files: <i>2023.09.25_Measurement data_test walls (incl. outdoor data)_New graph colors.xlsx</i> with comprehensive data from moisture measurements in walls and <i>Wood moisture content_Measurements.xlsx</i> with data from wood moisture dowels, as well as two groups of image files with photos of mould growth in petri dishes. Finally, <i>Materials and methods.pdf </i>has been added, which gives an overview of setups and measuring equipment.
DOI: 10.14272/cddxwuajgldukh-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C12H17N5O2/c1-3-5-6-9-8-17(16-14-9)11-10(7-13-15-11)12(18)19-4-2/h7-8H,3-6H2,1-2H3,(H,13,15)

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/cddxwuajgldukh-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C12H17N5O2/c1-3-5-6-9-8-17(16-14-9)11-10(7-13-15-11)12(18)19-4-2/h7-8H,3-6H2,1-2H3,(H,13,15)

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.11583/dtu.22259725.v1
title: Indvendig isolering - udvikling og test af metode

description: <em>Indvendig isolering - udvikling og test af metode med organiske, cellulosebaserede isoleringsmaterialer.</em>
Test data, fotos og resultater fra skimmelundersøgelser fra forsøg udført 2020-2022 i udendørs test-containere på DTU's forsøgsareal Nordvej - "Bygning 120".
DOI: 10.14272/cddxwuajgldukh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H17N5O2/c1-3-5-6-9-8-17(16-14-9)11-10(7-13-15-11)12(18)19-4-2/h7-8H,3-6H2,1-2H3,(H,13,15)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 160.8, 146.3, 144.7, 134.8, 124.2, 107.3, 59.9, 31.0, 24.4, 21.6, 13.9, 13.6.
DOI: 10.14272/cddxwuajgldukh-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H17N5O2/c1-3-5-6-9-8-17(16-14-9)11-10(7-13-15-11)12(18)19-4-2/h7-8H,3-6H2,1-2H3,(H,13,15)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cddxwuajgldukh-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C12H17N5O2/c1-3-5-6-9-8-17(16-14-9)11-10(7-13-15-11)12(18)19-4-2/h7-8H,3-6H2,1-2H3,(H,13,15)

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 264 (100) [M + H]+, 175 (10), 161 (18), 154 (23), 136 (22), 109 (15), 95 (26).HRMS–FAB (C12H18O2N5) (m/z): [M + H]+ Calcd 264.1455; Found 264.1453.
DOI: 10.14272/cddxwuajgldukh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H17N5O2/c1-3-5-6-9-8-17(16-14-9)11-10(7-13-15-11)12(18)19-4-2/h7-8H,3-6H2,1-2H3,(H,13,15)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 13.90 (s, 1H), 8.56 (s, 1H), 8.21 (s, 1H), 4.10 (q, J = 7.1 Hz, 2H), 2.70 (t, J = 7.5 Hz, 2H), 1.64 (quint, J = 7.6 Hz, 2H), 1.37 (h, J = 7.0 Hz, 2H), 1.11 (t, J = 7.1 Hz, 3H), 0.92 (t, J = 7.3 Hz, 3H).
DOI: 10.14272/cddxwuajgldukh-uhfffaoysa-n.1
title: ethyl 3-(4-butyl-1H-1,2,3-triazol-1-yl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C12H17N5O2/c1-3-5-6-9-8-17(16-14-9)11-10(7-13-15-11)12(18)19-4-2/h7-8H,3-6H2,1-2H3,(H,13,15)

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C12H17N5O2/c1-3-5-6-9-8-17(16-14-9)11-10(7-13-15-11)12(18)19-4-2/h7-8H,3-6H2,1-2H3,(H,13,15), and canonical SMILES descriptor[cheminf_000007]: CCCCc1nnn(c1)c1n[nH]cc1C(=O)OCC, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-18644

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 122.7 - 150.2 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/qxnoxdrdozjzfo-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C19H16BrN5O/c1-26-17-8-4-15(5-9-17)18-13-25(23-21-18)19-10-11-24(22-19)12-14-2-6-16(20)7-3-14/h2-11,13H,12H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/qxnoxdrdozjzfo-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H16BrN5O/c1-26-17-8-4-15(5-9-17)18-13-25(23-21-18)19-10-11-24(22-19)12-14-2-6-16(20)7-3-14/h2-11,13H,12H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.30 (s, 1H), 7.83–7.81 (m, 2H), 7.50–7.47 (m, 2H), 7.45 (d, J = 2.3 Hz, 1H), 7.13 (d, J = 8.4 Hz, 2H), 6.99–6.96 (m, 2H), 6.77 (d, J = 2.4 Hz, 1H), 5.25 (s, 2H), 3.84 (s, 3H).
DOI: 10.14272/qxnoxdrdozjzfo-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H16BrN5O/c1-26-17-8-4-15(5-9-17)18-13-25(23-21-18)19-10-11-24(22-19)12-14-2-6-16(20)7-3-14/h2-11,13H,12H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 159.7, 147.5, 146.6, 134.6, 132.0 (2C), 131.6, 129.3 (2C), 127.1 (2C), 122.8, 122.4, 116.3, 114.2 (2C), 97.8, 55.7, 55.3.
DOI: 10.14272/qxnoxdrdozjzfo-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H16BrN5O/c1-26-17-8-4-15(5-9-17)18-13-25(23-21-18)19-10-11-24(22-19)12-14-2-6-16(20)7-3-14/h2-11,13H,12H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qxnoxdrdozjzfo-uhfffaoysa-n.1
title: 1-(1-(4-bromobenzyl)-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,3-triazole
title: InChI=1S/C19H16BrN5O/c1-26-17-8-4-15(5-9-17)18-13-25(23-21-18)19-10-11-24(22-19)12-14-2-6-16(20)7-3-14/h2-11,13H,12H2,1H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C19H16BrN5O/c1-26-17-8-4-15(5-9-17)18-13-25(23-21-18)19-10-11-24(22-19)12-14-2-6-16(20)7-3-14/h2-11,13H,12H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)c1nnn(c1)c1ccn(n1)Cc1ccc(cc1)Br, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-19784

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 138.0 - 141.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/qxnoxdrdozjzfo-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C19H16BrN5O/c1-26-17-8-4-15(5-9-17)18-13-25(23-21-18)19-10-11-24(22-19)12-14-2-6-16(20)7-3-14/h2-11,13H,12H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/qxnoxdrdozjzfo-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H16BrN5O/c1-26-17-8-4-15(5-9-17)18-13-25(23-21-18)19-10-11-24(22-19)12-14-2-6-16(20)7-3-14/h2-11,13H,12H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qxnoxdrdozjzfo-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C19H16BrN5O/c1-26-17-8-4-15(5-9-17)18-13-25(23-21-18)19-10-11-24(22-19)12-14-2-6-16(20)7-3-14/h2-11,13H,12H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 410/412 (100/97) [M]+1, 381/383 (12/13), 307 (13), 212 (70), 171/169 (26/27), 154 (62), 136 (45), 121 (12), 107 (13), 89 (16).HRMS–FAB (C19H17ON5Br) (m/z): [M + H]+ Calcd 410.0611; Found 410.0610.
DOI: 10.14272/qxnoxdrdozjzfo-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H16BrN5O/c1-26-17-8-4-15(5-9-17)18-13-25(23-21-18)19-10-11-24(22-19)12-14-2-6-16(20)7-3-14/h2-11,13H,12H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3149 (w), 3111 (w), 3065 (w), 3009 (vw), 2956 (w), 2927 (w), 2837 (w), 1616 (w), 1561 (w), 1541 (m), 1520 (w), 1494 (vs), 1456 (w), 1439 (m), 1425 (w), 1404 (w), 1288 (m), 1251 (s), 1227 (s), 1196 (w), 1184 (w), 1171 (s), 1123 (w), 1106 (w), 1064 (m), 1048 (m), 1024 (vs), 1009 (m), 973 (m), 936 (w), 836 (vs), 799 (vs), 751 (vs), 704 (w), 696 (w), 653 (w), 637 (w), 628 (w), 619 (m), 585 (w), 526 (s), 494 (s), 450 (m), 424 (w), 409 (w), 398 (w), 391 (w), 382 (w) cm–1.
DOI: 10.14272/cnhrlryedlasiw-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C14H12BrN5O2/c1-22-14(21)12-9-20(18-16-12)13-6-7-19(17-13)8-10-2-4-11(15)5-3-10/h2-7,9H,8H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/cnhrlryedlasiw-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H12BrN5O2/c1-22-14(21)12-9-20(18-16-12)13-6-7-19(17-13)8-10-2-4-11(15)5-3-10/h2-7,9H,8H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 362/364 (100/97) [M]+1, 307 (14), 304 (10), 289 (10), 219 (23), 169/171 (37/36), 154 (87), 147/149 (12/11), 136 (72), 129/131 (10/11), 121/119 (14/15), 115 (13), 107 (30), 95 (22), 91 (35), 89 (24). The higher masses are impurities from the device.HRMS–FAB (C14H13O2N5Br) (m/z): [M + H]+ Calcd 362.0247; Found 362.0245.
DOI: 10.14272/cnhrlryedlasiw-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H12BrN5O2/c1-22-14(21)12-9-20(18-16-12)13-6-7-19(17-13)8-10-2-4-11(15)5-3-10/h2-7,9H,8H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cnhrlryedlasiw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H12BrN5O2/c1-22-14(21)12-9-20(18-16-12)13-6-7-19(17-13)8-10-2-4-11(15)5-3-10/h2-7,9H,8H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 160.8, 145.7, 139.7, 134.2, 132.0 (2C), 131.8, 129.4 (2C), 124.9, 122.5, 98.2, 55.8, 52.2.
DOI: 10.14272/cnhrlryedlasiw-uhfffaoysa-n.1
title: methyl 1-(1-(4-bromobenzyl)-1H-pyrazol-3-yl)-1H-1,2,3-triazole-4-carboxylate
title: InChI=1S/C14H12BrN5O2/c1-22-14(21)12-9-20(18-16-12)13-6-7-19(17-13)8-10-2-4-11(15)5-3-10/h2-7,9H,8H2,1H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C14H12BrN5O2/c1-22-14(21)12-9-20(18-16-12)13-6-7-19(17-13)8-10-2-4-11(15)5-3-10/h2-7,9H,8H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1nnn(c1)c1ccn(n1)Cc1ccc(cc1)Br, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-19794

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 140.1 - 141.2 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/cnhrlryedlasiw-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C14H12BrN5O2/c1-22-14(21)12-9-20(18-16-12)13-6-7-19(17-13)8-10-2-4-11(15)5-3-10/h2-7,9H,8H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/cnhrlryedlasiw-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H12BrN5O2/c1-22-14(21)12-9-20(18-16-12)13-6-7-19(17-13)8-10-2-4-11(15)5-3-10/h2-7,9H,8H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cnhrlryedlasiw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H12BrN5O2/c1-22-14(21)12-9-20(18-16-12)13-6-7-19(17-13)8-10-2-4-11(15)5-3-10/h2-7,9H,8H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3146 (w), 3122 (w), 3034 (w), 2955 (w), 2924 (w), 2849 (w), 1897 (vw), 1731 (vs), 1689 (w), 1592 (w), 1554 (vs), 1544 (s), 1487 (m), 1458 (w), 1432 (s), 1392 (m), 1374 (w), 1353 (w), 1333 (w), 1312 (vs), 1298 (s), 1258 (s), 1231 (vs), 1194 (vs), 1156 (vs), 1108 (w), 1095 (w), 1072 (s), 1044 (m), 1033 (vs), 1014 (vs), 993 (m), 935 (s), 880 (w), 850 (w), 843 (m), 820 (w), 806 (vs), 771 (s), 755 (vs), 748 (vs), 693 (m), 684 (w), 645 (w), 632 (w), 611 (w), 534 (w), 500 (s), 484 (w), 460 (w), 392 (w) cm–1.