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

• ChemBase ID: 232610
• Molecular Formular: C19H21N3S
• Molecular Mass: 323.45514
• Monoisotopic Mass: 323.14561869
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H21N3S/c1-13-5-11-16(12-6-13)22-17(20-21-18(22)23)14-7-9-15(10-8-14)19(2,3)4/h5-12H,1-4H3,(H,21,23)
• InChIKey: WDNKWEOWOOXJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-tert-butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-tert-butylphenyl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04618136
• PubChem SID: 164288520
• PubChem CID: 3730040

CALCULATED PROPERTIES

• Acid pKa: 8.293589
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2265825
• LogD (pH = 7.4): 5.1766357
• Log P: 5.2273
• Molar Refractivity: 120.5144 cm^3
• Polarizability: 38.995636 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.053

Product Information

• Purity: 95%