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

• ChemBase ID: 239757
• Molecular Formular: C18H17N3O3S
• Molecular Mass: 355.41088
• Monoisotopic Mass: 355.09906242
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(cc1)OC)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1c1ccc(cc1)C)SCC(=O)O
• InChI: InChI=1S/C18H17N3O3S/c1-12-3-7-14(8-4-12)21-17(13-5-9-15(24-2)10-6-13)19-20-18(21)25-11-16(22)23/h3-10H,11H2,1-2H3,(H,22,23)
• InChIKey: VLYKLWXPNVTJLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05682794
• PubChem SID: 164295667
• PubChem CID: 3506435

CALCULATED PROPERTIES

• Acid pKa: 3.8566363
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4848198
• LogD (pH = 7.4): -0.17114975
• Log P: 3.1357
• Molar Refractivity: 119.293 cm^3
• Polarizability: 38.34438 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.669

Product Information

• Purity: 95%