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328084-14-6 molecular structure
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2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetic acid

ChemBase ID: 33071
Molecular Formular: C10H9N3O2
Molecular Mass: 203.19736
Monoisotopic Mass: 203.06947654
SMILES and InChIs

SMILES:
[nH]1c(nnc1CC(=O)O)c1ccccc1
Canonical SMILES:
OC(=O)Cc1nnc([nH]1)c1ccccc1
InChI:
InChI=1S/C10H9N3O2/c14-9(15)6-8-11-10(13-12-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)(H,11,12,13)
InChIKey:
LUBYKFDMRGPUHL-UHFFFAOYSA-N

Cite this record

CBID:33071 http://www.chembase.cn/molecule-33071.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetic acid
2-(5-phenyl-1H-1,2,4-triazol-3-yl)acetic acid
IUPAC Traditional name
(5-phenyl-4H-1,2,4-triazol-3-yl)acetic acid
(5-phenyl-1H-1,2,4-triazol-3-yl)acetic acid
Synonyms
(5-Phenyl-4H-1,2,4-triazol-3-yl)acetic acid
(5-PHENYL-4H-[1,2,4]TRIAZOL-3-YL)-ACETIC ACID
2-(5-phenyl-1H-1,2,4-triazol-3-yl)acetic acid
CAS Number
328084-14-6
MDL Number
MFCD08754071
MFCD05864569
PubChem SID
160996378
PubChem CID
17609309

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.107891  H Acceptors
H Donor LogD (pH = 5.5) -0.4780852 
LogD (pH = 7.4) -2.1658177  Log P 0.93438756 
Molar Refractivity 65.1154 cm3 Polarizability 20.736938 Å3
Polar Surface Area 78.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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