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157069-48-2 molecular structure
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4-(4H-1,2,4-triazol-4-yl)benzoic acid

ChemBase ID: 17632
Molecular Formular: C9H7N3O2
Molecular Mass: 189.17078
Monoisotopic Mass: 189.05382648
SMILES and InChIs

SMILES:
c1(n2cnnc2)ccc(cc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)n1cnnc1
InChI:
InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-5-10-11-6-12/h1-6H,(H,13,14)
InChIKey:
QCNDLFQKKMPZKH-UHFFFAOYSA-N

Cite this record

CBID:17632 http://www.chembase.cn/molecule-17632.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4H-1,2,4-triazol-4-yl)benzoic acid
IUPAC Traditional name
4-(1,2,4-triazol-4-yl)benzoic acid
Synonyms
4-[1,2,4]Triazol-4-yl-benzoic acid
4-(4H-1,2,4-triazol-4-yl)benzoic acid
CAS Number
157069-48-2
MDL Number
MFCD06654839
PubChem SID
160980939
PubChem CID
3163581

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6328607  H Acceptors
H Donor LogD (pH = 5.5) -0.48905078 
LogD (pH = 7.4) -2.2660232  Log P 0.43354157 
Molar Refractivity 61.4788 cm3 Polarizability 18.879223 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)
Partition Coefficient
1.298 expand Show data source
Hydrophobicity(logP)
0.795 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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