4-ethyl-5-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27806
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: n1(c(nnc1S)c1ccccc1)CC
• Canonical SMILES: CCn1c(S)nnc1c1ccccc1
• InChI: InChI=1S/C10H11N3S/c1-2-13-9(11-12-10(13)14)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,14)
• InChIKey: TWQMMYPNEWSRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-ethyl-5-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 4-Ethyl-5-phenyl-4H-1,2,4-triazol-3-ylhydrosulfide; 4-Ethyl-5-phenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 26131-61-3
• MDL Number: MFCD01164035
• PubChem SID: 160991113
• PubChem CID: 686168

CALCULATED PROPERTIES

• Acid pKa: 8.103186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2759278
• LogD (pH = 7.4): 2.2017653
• Log P: 2.2770355
• Molar Refractivity: 71.459 cm^3
• Polarizability: 23.207039 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.371

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%