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

• ChemBase ID: 27899
• Molecular Formular: C14H19N3S
• Molecular Mass: 261.38576
• Monoisotopic Mass: 261.12996862
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)CC
• Canonical SMILES: CCn1c(S)nnc1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H19N3S/c1-5-17-12(15-16-13(17)18)10-6-8-11(9-7-10)14(2,3)4/h6-9H,5H2,1-4H3,(H,16,18)
• InChIKey: KXFYXFVWCIUKDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 174573-98-9
• MDL Number: MFCD01163891
• PubChem SID: 160991206
• PubChem CID: 726838

CALCULATED PROPERTIES

• Acid pKa: 8.272266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8213155
• LogD (pH = 7.4): 3.7695825
• Log P: 3.8220918
• Molar Refractivity: 90.1249 cm^3
• Polarizability: 30.505169 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 4.197

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%