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

• ChemBase ID: 239759
• Molecular Formular: C17H14BrN3O3S
• Molecular Mass: 420.28036
• Monoisotopic Mass: 418.99392432
• SMILES: n1(c(nnc1COc1ccccc1)SCC(=O)O)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)Br)COc1ccccc1
• InChI: InChI=1S/C17H14BrN3O3S/c18-12-6-8-13(9-7-12)21-15(10-24-14-4-2-1-3-5-14)19-20-17(21)25-11-16(22)23/h1-9H,10-11H2,(H,22,23)
• InChIKey: RSKFYWOZJFWZEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364264
• PubChem SID: 164295669
• PubChem CID: 16637077

CALCULATED PROPERTIES

• Acid pKa: 2.9609299
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.78992504
• LogD (pH = 7.4): -0.30803138
• Log P: 3.3037
• Molar Refractivity: 110.7126 cm^3
• Polarizability: 38.71195 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.57

Product Information

• Purity: 95%