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90220-88-5 molecular structure
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1-(pyridin-2-yl)-1H-1,2,4-triazole-3-carboxylic acid

ChemBase ID: 796351
Molecular Formular: C8H6N4O2
Molecular Mass: 190.15884
Monoisotopic Mass: 190.04907545
SMILES and InChIs

SMILES:
n1(nc(nc1)C(=O)O)c1ncccc1
Canonical SMILES:
OC(=O)c1ncn(n1)c1ccccn1
InChI:
InChI=1S/C8H6N4O2/c13-8(14)7-10-5-12(11-7)6-3-1-2-4-9-6/h1-5H,(H,13,14)
InChIKey:
HPLFJBWLUZPHFX-UHFFFAOYSA-N

Cite this record

CBID:796351 http://www.chembase.cn/molecule-796351.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyridin-2-yl)-1H-1,2,4-triazole-3-carboxylic acid
IUPAC Traditional name
1-(pyridin-2-yl)-1,2,4-triazole-3-carboxylic acid
Synonyms
1-(Pyridin-2-yl)-1H-1,2,4-triazole-3-carboxylic acid
CAS Number
90220-88-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O2432 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O2432 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.80076  H Acceptors
H Donor LogD (pH = 5.5) -1.7237804 
LogD (pH = 7.4) -2.5956728  Log P 0.7888237 
Molar Refractivity 48.6675 cm3 Polarizability 17.404263 Å3
Polar Surface Area 80.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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