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

• ChemBase ID: 27834
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: n1(c(nnc1S)c1ccc(cc1)C)CC
• Canonical SMILES: CCn1c(S)nnc1c1ccc(cc1)C
• InChI: InChI=1S/C11H13N3S/c1-3-14-10(12-13-11(14)15)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,13,15)
• InChIKey: NEUNTOCSKRVRJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03298214
• PubChem SID: 160991141
• PubChem CID: 693928

CALCULATED PROPERTIES

• Acid pKa: 8.17043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.789493
• LogD (pH = 7.4): 2.7251506
• Log P: 2.790457
• Molar Refractivity: 76.5002 cm^3
• Polarizability: 24.971655 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.02

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%