2-{[4-methyl-5-(quinolin-6-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 73572
• Molecular Formular: C14H12N4O2S
• Molecular Mass: 300.33568
• Monoisotopic Mass: 300.06809664
• SMILES: n1c(n(C)c(n1)c1cc2cccnc2cc1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nnc(n1C)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C14H12N4O2S/c1-18-13(16-17-14(18)21-8-12(19)20)10-4-5-11-9(7-10)3-2-6-15-11/h2-7H,8H2,1H3,(H,19,20)
• InChIKey: UHNBDBZWZJXFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-methyl-5-(quinolin-6-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-methyl-5-(quinolin-6-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: 4-Methyl-5-(quinol-6-yl)triazole-3-thioacetic acid

Database IDs

• MDL Number: MFCD01935436
• PubChem SID: 162038491
• PubChem CID: 2736949

CALCULATED PROPERTIES

• Acid pKa: 3.7661304
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21512182
• LogD (pH = 7.4): -1.3994241
• Log P: 1.0656687
• Molar Refractivity: 91.613 cm^3
• Polarizability: 32.169624 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-239°C

Safety Information

• Storage Warning: Irritant