2-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid

• ChemBase ID: 11165
• Molecular Formular: C10H9N3O2S
• Molecular Mass: 235.26236
• Monoisotopic Mass: 235.04154754
• SMILES: [nH]1c(nnc1SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C10H9N3O2S/c14-8(15)6-16-10-11-9(12-13-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)(H,11,12,13)
• InChIKey: NBGARSVWAUUWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetic acid
• Synonyms: (5-Phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD00763778
• PubChem SID: 160974472
• PubChem CID: 364802

CALCULATED PROPERTIES

• Acid pKa: 3.8040292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30499154
• LogD (pH = 7.4): -1.899402
• Log P: 1.3982109
• Molar Refractivity: 72.795 cm^3
• Polarizability: 23.814386 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false