5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 234145
• Molecular Formular: C12H13Cl2N3S
• Molecular Mass: 302.22272
• Monoisotopic Mass: 301.02072379
• SMILES: n1(c(nnc1S)c1c(cc(cc1)Cl)Cl)CC(C)C
• Canonical SMILES: CC(Cn1c(S)nnc1c1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C12H13Cl2N3S/c1-7(2)6-17-11(15-16-12(17)18)9-4-3-8(13)5-10(9)14/h3-5,7H,6H2,1-2H3,(H,16,18)
• InChIKey: ZTGWHVJETUSOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(2,4-dichlorophenyl)-4-isobutyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD05263769
• PubChem SID: 164290055
• PubChem CID: 3869402

CALCULATED PROPERTIES

• Acid pKa: 7.294003
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.365917
• LogD (pH = 7.4): 4.0356593
• Log P: 4.37262
• Molar Refractivity: 90.0642 cm^3
• Polarizability: 30.652767 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.478

Product Information

• Purity: 95%