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1060796-15-7 molecular structure
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6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxylic acid

ChemBase ID: 307546
Molecular Formular: C8H6N4O2
Molecular Mass: 190.15884
Monoisotopic Mass: 190.04907545
SMILES and InChIs

SMILES:
n1(c2nc(C(=O)O)ccc2)cnnc1
Canonical SMILES:
OC(=O)c1cccc(n1)n1cnnc1
InChI:
InChI=1S/C8H6N4O2/c13-8(14)6-2-1-3-7(11-6)12-4-9-10-5-12/h1-5H,(H,13,14)
InChIKey:
YTGGSAPHQNMVJC-UHFFFAOYSA-N

Cite this record

CBID:307546 http://www.chembase.cn/molecule-307546.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxylic acid
IUPAC Traditional name
6-(1,2,4-triazol-4-yl)pyridine-2-carboxylic acid
Synonyms
6-(4H-1,2,4-triazol-4-yl)-2-pyridinecarboxylic acid
CAS Number
1060796-15-7
MDL Number
MFCD11053897

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7030163  LogD (pH = 7.4) -3.1378365 
Log P -0.6404213  Molar Refractivity 59.2634 cm3
Polarizability 17.404816 Å3 Polar Surface Area 80.9 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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