2-(5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzoic acid

• ChemBase ID: 34114
• Molecular Formular: C9H7N3O2S
• Molecular Mass: 221.23578
• Monoisotopic Mass: 221.02589748
• SMILES: c1(ccccc1c1[nH]c(=S)[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1c1n[nH]c(=S)[nH]1
• InChI: InChI=1S/C9H7N3O2S/c13-8(14)6-4-2-1-3-5(6)7-10-9(15)12-11-7/h1-4H,(H,13,14)(H2,10,11,12,15)
• InChIKey: JWOZQWKZSCWSJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzoic acid
• IUPAC Traditional name: 2-(5-sulfanylidene-1,4-dihydro-1,2,4-triazol-3-yl)benzoic acid
• Synonyms: 2-(5-Thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-benzoic acid; 2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)benzoic acid

Database IDs

• CAS Number: 1119452-21-9
• MDL Number: MFCD12027006; MFCD20502429
• PubChem SID: 160997421
• PubChem CID: 20308918

CALCULATED PROPERTIES

• Acid pKa: 3.262508
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.37864977
• LogD (pH = 7.4): -1.7275764
• Log P: 1.8417685
• Molar Refractivity: 59.0832 cm^3
• Polarizability: 22.057333 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false