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

• ChemBase ID: 239763
• Molecular Formular: C18H17N3O4S
• Molecular Mass: 371.41028
• Monoisotopic Mass: 371.09397704
• SMILES: n1(c(nnc1COc1ccccc1)SCC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(nnc1SCC(=O)O)COc1ccccc1
• InChI: InChI=1S/C18H17N3O4S/c1-24-14-9-7-13(8-10-14)21-16(11-25-15-5-3-2-4-6-15)19-20-18(21)26-12-17(22)23/h2-10H,11-12H2,1H3,(H,22,23)
• InChIKey: KEVFMJOCOYZRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364266
• PubChem SID: 164295673
• PubChem CID: 16637079

CALCULATED PROPERTIES

• Acid pKa: 3.274529
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.0441473
• LogD (pH = 7.4): -1.289035
• Log P: 2.2592
• Molar Refractivity: 109.553 cm^3
• Polarizability: 38.440994 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.71

Product Information

• Purity: 95%