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

• ChemBase ID: 86426
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: n1c(c2ccc(cc2)C(C)(C)C)[nH]nc1S
• Canonical SMILES: CC(c1ccc(cc1)c1[nH]nc(n1)S)(C)C
• InChI: InChI=1S/C12H15N3S/c1-12(2,3)9-6-4-8(5-7-9)10-13-11(16)15-14-10/h4-7H,1-3H3,(H2,13,14,15,16)
• InChIKey: IOJOIOYNUDYUPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69480-15-5
• MDL Number: MFCD00052516; MFCD00177187
• PubChem SID: 162073542
• PubChem CID: 667524

CALCULATED PROPERTIES

• Acid pKa: 8.531403
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9323325
• LogD (pH = 7.4): 3.9025025
• Log P: 3.93273
• Molar Refractivity: 80.6428 cm^3
• Polarizability: 26.894745 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.661

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%