2-[4-(4-bromophenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]phenol

• ChemBase ID: 231123
• Molecular Formular: C14H10BrN3OS
• Molecular Mass: 348.2177
• Monoisotopic Mass: 346.97279496
• SMILES: c1(n(c(nn1)S)c1ccc(cc1)Br)c1c(O)cccc1
• Canonical SMILES: Brc1ccc(cc1)n1c(S)nnc1c1ccccc1O
• InChI: InChI=1S/C14H10BrN3OS/c15-9-5-7-10(8-6-9)18-13(16-17-14(18)20)11-3-1-2-4-12(11)19/h1-8,19H,(H,17,20)
• InChIKey: KUMSNWAQJIDGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-bromophenyl)-5-sulfanyl-4H-1,2,4-triazol-3-yl]phenol
• IUPAC Traditional name: 2-[4-(4-bromophenyl)-5-sulfanyl-1,2,4-triazol-3-yl]phenol
• Synonyms: 2-[4-(4-Bromo-phenyl)-5-mercapto-4H-[1,2,4]triazol-3-yl]-phenol

Database IDs

• CAS Number: 81518-27-6
• MDL Number: MFCD03956508
• PubChem SID: 164287033
• PubChem CID: 5680188

CALCULATED PROPERTIES

• Acid pKa: 7.4643455
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6357172
• LogD (pH = 7.4): 3.3769014
• Log P: 3.6403
• Molar Refractivity: 106.411 cm^3
• Polarizability: 33.17769 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.713

Product Information

• Purity: 95%