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

• ChemBase ID: 231016
• Molecular Formular: C18H17Cl2N3S
• Molecular Mass: 378.31868
• Monoisotopic Mass: 377.05202392
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: Clc1cccc(c1Cl)n1c(S)nnc1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H17Cl2N3S/c1-18(2,3)12-9-7-11(8-10-12)16-21-22-17(24)23(16)14-6-4-5-13(19)15(14)20/h4-10H,1-3H3,(H,22,24)
• InChIKey: FDKFYCACYSNOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-tert-butylphenyl)-4-(2,3-dichlorophenyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-tert-Butyl-phenyl)-4-(2,3-dichloro-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03955539
• PubChem SID: 164286926
• PubChem CID: 2428445

CALCULATED PROPERTIES

• Acid pKa: 7.546491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7922873
• LogD (pH = 7.4): 5.570783
• Log P: 5.7961
• Molar Refractivity: 125.0828 cm^3
• Polarizability: 40.92743 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.863

Product Information

• Purity: 95%