2-{[bis(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 239766
• Molecular Formular: C16H11Cl2N3O2S
• Molecular Mass: 380.24844
• Monoisotopic Mass: 378.99490297
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(cc1)Cl)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H11Cl2N3O2S/c17-11-3-1-10(2-4-11)15-19-20-16(24-9-14(22)23)21(15)13-7-5-12(18)6-8-13/h1-8H,9H2,(H,22,23)
• InChIKey: BHLAJSVPOSKRFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01166513
• PubChem SID: 164295676
• PubChem CID: 1627928

CALCULATED PROPERTIES

• Acid pKa: 3.842634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2929401
• LogD (pH = 7.4): 0.6424288
• Log P: 3.9572
• Molar Refractivity: 117.3982 cm^3
• Polarizability: 37.816975 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.544

Product Information

• Purity: 95%