5-(4-chlorophenyl)-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 240075
• Molecular Formular: C12H12ClN3S
• Molecular Mass: 265.76178
• Monoisotopic Mass: 265.04404608
• SMILES: n1(c(nnc1S)c1ccc(cc1)Cl)CC(=C)C
• Canonical SMILES: CC(=C)Cn1c(S)nnc1c1ccc(cc1)Cl
• InChI: InChI=1S/C12H12ClN3S/c1-8(2)7-16-11(14-15-12(16)17)9-3-5-10(13)6-4-9/h3-6H,1,7H2,2H3,(H,15,17)
• InChIKey: ZISYSPXIXWDRGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-chlorophenyl)-4-(2-methylprop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-chlorophenyl)-4-(2-methylprop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01164020
• PubChem SID: 164295985
• PubChem CID: 789073

CALCULATED PROPERTIES

• Acid pKa: 7.6360188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.495777
• LogD (pH = 7.4): 3.3093734
• Log P: 3.4988835
• Molar Refractivity: 84.9599 cm^3
• Polarizability: 28.585424 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.88

Product Information

• Purity: 95%