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MFCD09787515 molecular structure
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1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid

ChemBase ID: 92097
Molecular Formular: C10H9N3O3
Molecular Mass: 219.19676
Monoisotopic Mass: 219.06439116
SMILES and InChIs

SMILES:
n1c(n(c2ccccc2)c(=O)n1C)C(=O)O
Canonical SMILES:
OC(=O)c1nn(c(=O)n1c1ccccc1)C
InChI:
InChI=1S/C10H9N3O3/c1-12-10(16)13(8(11-12)9(14)15)7-5-3-2-4-6-7/h2-6H,1H3,(H,14,15)
InChIKey:
KZBYOBPYQMGMEL-UHFFFAOYSA-N

Cite this record

CBID:92097 http://www.chembase.cn/molecule-92097.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid
IUPAC Traditional name
1-methyl-5-oxo-4-phenyl-1,2,4-triazole-3-carboxylic acid
Synonyms
1-Methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazole-3-carboxylic acid
4,5-Dihydro-1-methyl-5-oxo-4-phenyl-1H-1,2,4-triazole-3-carboxylic acid
MDL Number
MFCD09787515
PubChem SID
162078795
PubChem CID
26967593

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 26967593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.5120485  H Acceptors
H Donor LogD (pH = 5.5) -1.3736386 
LogD (pH = 7.4) -2.0058079  Log P 1.5050464 
Molar Refractivity 54.5315 cm3 Polarizability 20.624626 Å3
Polar Surface Area 73.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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