LEL

2-(2H-1,2,3-triazol-4-yl)pyridine-4-carboxylic acid

Created:2014-06-27
Last modified:  2015-06-17

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Chemical Details

Formal Charge0
Atom Count20
Chiral Atom Count0
Bond Count21
Aromatic Bond Count11
2D diagram of LEL

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Chemical Component Summary

Name2-(2H-1,2,3-triazol-4-yl)pyridine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)2-(2H-1,2,3-triazol-4-yl)pyridine-4-carboxylic acid
FormulaC8 H6 N4 O2
Molecular Weight190.159
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c2ccnc(c1nnnc1)c2
SMILESCACTVS3.385OC(=O)c1ccnc(c1)c2cn[nH]n2
SMILESOpenEye OEToolkits1.7.6c1cnc(cc1C(=O)O)c2cn[nH]n2
Canonical SMILESCACTVS3.385 OC(=O)c1ccnc(c1)c2cn[nH]n2
Canonical SMILESOpenEye OEToolkits1.7.6 c1cnc(cc1C(=O)O)c2cn[nH]n2
InChIInChI1.03 InChI=1S/C8H6N4O2/c13-8(14)5-1-2-9-6(3-5)7-4-10-12-11-7/h1-4H,(H,13,14)(H,10,11,12)
InChIKeyInChI1.03 XGBRXPYFGYDEMS-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 91801131
ChEMBL CHEMBL3621851