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MFCD00173066 molecular structure
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1-(4-chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid

ChemBase ID: 40233
Molecular Formular: C10H8ClN3O2
Molecular Mass: 237.64242
Monoisotopic Mass: 237.03050419
SMILES and InChIs

SMILES:
c1(nn(c(n1)C)c1ccc(cc1)Cl)C(=O)O
Canonical SMILES:
OC(=O)c1nc(n(n1)c1ccc(cc1)Cl)C
InChI:
InChI=1S/C10H8ClN3O2/c1-6-12-9(10(15)16)13-14(6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)
InChIKey:
BVBOJSLEUHHRNY-UHFFFAOYSA-N

Cite this record

CBID:40233 http://www.chembase.cn/molecule-40233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid
IUPAC Traditional name
1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
Synonyms
1-(4-Chlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid
MDL Number
MFCD00173066
PubChem SID
162044996
PubChem CID
1487023

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1487023 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7762513  H Acceptors
H Donor LogD (pH = 5.5) -0.30860138 
LogD (pH = 7.4) -1.1856887  Log P 2.3674116 
Molar Refractivity 59.7564 cm3 Polarizability 22.551416 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
192 - 194 °C expand Show data source
192-194°C expand Show data source
Hydrophobicity(logP)
3.111 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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