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MFCD00172430 molecular structure
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1-(2,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid

ChemBase ID: 270136
Molecular Formular: C10H7Cl2N3O2
Molecular Mass: 272.08748
Monoisotopic Mass: 270.99153184
SMILES and InChIs

SMILES:
c1(nn(c(n1)C)c1cc(ccc1Cl)Cl)C(=O)O
Canonical SMILES:
Clc1ccc(c(c1)n1nc(nc1C)C(=O)O)Cl
InChI:
InChI=1S/C10H7Cl2N3O2/c1-5-13-9(10(16)17)14-15(5)8-4-6(11)2-3-7(8)12/h2-4H,1H3,(H,16,17)
InChIKey:
RGTMBPMKMXREPX-UHFFFAOYSA-N

Cite this record

CBID:270136 http://www.chembase.cn/molecule-270136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid
IUPAC Traditional name
1-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
Synonyms
1-(2,5-dichlorophenyl)-5-methyl-1H-1,2,4-triazole-3-carboxylic acid
MDL Number
MFCD00172430
PubChem SID
164326046
PubChem CID
4527956

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68864 external link Add to cart Please log in.
Data Source Data ID
PubChem 4527956 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7759154  H Acceptors
H Donor LogD (pH = 5.5) 0.25548634 
LogD (pH = 7.4) -0.62151027  Log P 2.9315996 
Molar Refractivity 64.5612 cm3 Polarizability 24.51819 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.1 expand Show data source
Purity
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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