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842977-25-7 molecular structure
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2-chloro-5-(4H-1,2,4-triazol-4-yl)benzoic acid

ChemBase ID: 17569
Molecular Formular: C9H6ClN3O2
Molecular Mass: 223.61584
Monoisotopic Mass: 223.01485413
SMILES and InChIs

SMILES:
c1(cc(n2cnnc2)ccc1Cl)C(=O)O
Canonical SMILES:
OC(=O)c1cc(ccc1Cl)n1cnnc1
InChI:
InChI=1S/C9H6ClN3O2/c10-8-2-1-6(3-7(8)9(14)15)13-4-11-12-5-13/h1-5H,(H,14,15)
InChIKey:
MYPYOBGBVHWJOE-UHFFFAOYSA-N

Cite this record

CBID:17569 http://www.chembase.cn/molecule-17569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-(4H-1,2,4-triazol-4-yl)benzoic acid
IUPAC Traditional name
2-chloro-5-(1,2,4-triazol-4-yl)benzoic acid
Synonyms
2-Chloro-5-[1,2,4]triazol-4-yl-benzoic acid
2-chloro-5-(4H-1,2,4-triazol-4-yl)benzoic acid
CAS Number
842977-25-7
MDL Number
MFCD07186506
PubChem SID
160980876
PubChem CID
3163391

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3163391 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9874916  H Acceptors
H Donor LogD (pH = 5.5) -2.5528467 
LogD (pH = 7.4) -3.6386623  Log P -0.36610004 
Molar Refractivity 66.2836 cm3 Polarizability 20.815317 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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