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

• ChemBase ID: 27896
• Molecular Formular: C12H15N3S
• Molecular Mass: 233.3326
• Monoisotopic Mass: 233.0986685
• SMILES: n1(c(nnc1CCc1ccccc1)S)CC
• Canonical SMILES: CCn1c(CCc2ccccc2)nnc1S
• InChI: InChI=1S/C12H15N3S/c1-2-15-11(13-14-12(15)16)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,14,16)
• InChIKey: IHABNHSBRZLTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 590376-41-3
• MDL Number: MFCD03946377
• PubChem SID: 160991203
• PubChem CID: 675062

CALCULATED PROPERTIES

• Acid pKa: 8.092005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6527522
• LogD (pH = 7.4): 2.57718
• Log P: 2.6542385
• Molar Refractivity: 70.121 cm^3
• Polarizability: 26.054482 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false