2-{[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 242421
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: n1(c(nnc1C)SCC(=O)O)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)C)C
• InChI: InChI=1S/C12H13N3O2S/c1-8-3-5-10(6-4-8)15-9(2)13-14-12(15)18-7-11(16)17/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: VGYSKBOFFYSREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: {[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD06370786
• PubChem SID: 164298331
• PubChem CID: 2454992

CALCULATED PROPERTIES

• Acid pKa: 3.7970886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.25116414
• LogD (pH = 7.4): -1.8745555
• Log P: 1.3381834
• Molar Refractivity: 82.1689 cm^3
• Polarizability: 27.335342 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.436

Product Information

• Purity: 95%