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

• ChemBase ID: 71862
• Molecular Formular: C12H16N4S
• Molecular Mass: 248.34724
• Monoisotopic Mass: 248.10956753
• SMILES: n1(c(nnc1c1ccc(cc1)C(C)(C)C)S)N
• Canonical SMILES: CC(c1ccc(cc1)c1nnc(n1N)S)(C)C
• InChI: InChI=1S/C12H16N4S/c1-12(2,3)9-6-4-8(5-7-9)10-14-15-11(17)16(10)13/h4-7H,13H2,1-3H3,(H,15,17)
• InChIKey: SWQCDNFKIGLZDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00665888
• PubChem SID: 162037213
• PubChem CID: 839852

CALCULATED PROPERTIES

• Acid pKa: 8.10263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2749166
• LogD (pH = 7.4): 2.2006507
• Log P: 2.2760088
• Molar Refractivity: 86.3744 cm^3
• Polarizability: 28.020937 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 106°C
• Hydrophobicity(logP): 3.631

Safety Information

• Storage Warning: IRRITANT; Irritant

Product Information

• Purity: 95%