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

• ChemBase ID: 230379
• Molecular Formular: C19H21N3S
• Molecular Mass: 323.45514
• Monoisotopic Mass: 323.14561869
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1c(S)nnc1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H21N3S/c1-13-7-5-6-8-16(13)22-17(20-21-18(22)23)14-9-11-15(12-10-14)19(2,3)4/h5-12H,1-4H3,(H,21,23)
• InChIKey: JBXKHZKTRVOGTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01408786
• PubChem SID: 164286289
• PubChem CID: 764345

CALCULATED PROPERTIES

• Acid pKa: 8.301158
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2265944
• LogD (pH = 7.4): 5.17746
• Log P: 5.2273
• Molar Refractivity: 120.5144 cm^3
• Polarizability: 38.996998 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.053

Product Information

• Purity: 95%