(5-Phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
Basic information
- CAS
58755-01-4- Standard SMILES
O=C(O)CSc1n[nH]c(-c2ccccc2)n1- InChIKey
NBGARSVWAUUWLK-UHFFFAOYSA-N- Molecular formula
- C10H9N3O2S
- Average molar mass
- 235.26 g/mol
- Monoisotopic mass
- 235.04154771
Names & identifiers
- Preferred name
- (5-Phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
- IUPAC
- 2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
- English name
- Acetic acid, [(5-phenyl-1H-1,2,4-triazol-3-yl)thio]-
- Molecular formula
- C10H9N3O2S
- Molecular weight
- 235.26
Names & synonyms
58755-01-4(5-Phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid[(5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetic acidNSC6315612-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetic acidMFCD007637782-((5-Phenyl-4H-1,2,4-triazol-3-yl)thio)acetic acid[(5-Phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid2-((5-Phenyl-1H-1,2,4-triazol-3-yl)thio)acetic acid2-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid2-(5-phenyl-4H-1,2,4-triazol-3-ylthio)acetic acidacetic acid, [(5-phenyl-4H-1,2,4-triazol-3-yl)thio]-
Show more names
essigsaeureAcetic acid, [(5-phenyl-1H-1,2,4-triazol-3-yl)thio]-Acetic acid, 2-[(3-phenyl-1H-1,2,4-triazol-5-yl)thio]-
((5-Phenyl-4H-1,2,4-triazol-3-yl)thio)acetic acidChemDiv1_008629CHEMBL1972560HMS611I05DTXSID10327098ALBB-012091BBL037266SBB027515
Database identifiers
- CAS
58755-01-4- PubChem CID
- 364802
- DTXSID
DTXSID10327098- ChEMBL
CHEMBL1972560
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 246
Physicochemical properties
- Melting point
- 172 · 172-174 °C
- Boiling point
- 523.3 · 523.3±52.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- 3.09 · 3.09±0.10(Predicted)
Chemistry & industry
Applications
Uses(5-Phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic Acid (CAS# 58755-01-4) can be used as a thymidine phosphorylase inhibitase and as a potential anti-tumor drug.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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