5-(3-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 240061
• Molecular Formular: C9H8BrN3S
• Molecular Mass: 270.14892
• Monoisotopic Mass: 268.96223027
• SMILES: n1(c(nnc1S)c1cc(Br)ccc1)C
• Canonical SMILES: Brc1cccc(c1)c1nnc(n1C)S
• InChI: InChI=1S/C9H8BrN3S/c1-13-8(11-12-9(13)14)6-3-2-4-7(10)5-6/h2-5H,1H3,(H,12,14)
• InChIKey: BOPAGWTWVHPEEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(3-bromophenyl)-4-methyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(3-bromophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01816005
• PubChem SID: 164295971
• PubChem CID: 780925

CALCULATED PROPERTIES

• Acid pKa: 7.4102716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.683808
• LogD (pH = 7.4): 2.408667
• Log P: 2.6889803
• Molar Refractivity: 74.3332 cm^3
• Polarizability: 24.12603 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.707

Product Information

• Purity: 95%