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5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
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ChemBase ID:
33114
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Molecular Formular:
C7H9N3O2
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Molecular Mass:
167.16526
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Monoisotopic Mass:
167.06947654
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SMILES and InChIs
SMILES:
n12c(nnc2)CCC(C1)C(=O)O
Canonical SMILES:
OC(=O)C1CCc2n(C1)cnn2
InChI:
InChI=1S/C7H9N3O2/c11-7(12)5-1-2-6-9-8-4-10(6)3-5/h4-5H,1-3H2,(H,11,12)
InChIKey:
XGJLPEDJGWACIX-UHFFFAOYSA-N
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Cite this record
CBID:33114 http://www.chembase.cn/molecule-33114.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
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IUPAC Traditional name
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5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
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Synonyms
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5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyridine-6-carboxylic acid
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5,6,7,8-Tetrahydro[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.728433
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-2.501594
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LogD (pH = 7.4)
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-4.011558
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Log P
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-0.8445167
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Molar Refractivity
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42.1486 cm3
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Polarizability
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15.366524 Å3
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Polar Surface Area
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68.01 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent