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

• ChemBase ID: 27913
• Molecular Formular: C13H15N3S
• Molecular Mass: 245.3433
• Monoisotopic Mass: 245.0986685
• SMILES: c1(n(c(nn1)S)CC)C1C(C1)c1ccccc1
• Canonical SMILES: CCn1c(S)nnc1C1CC1c1ccccc1
• InChI: InChI=1S/C13H15N3S/c1-2-16-12(14-15-13(16)17)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,15,17)
• InChIKey: WZVZZHCETNJYMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04968884
• PubChem SID: 160991220
• PubChem CID: 17022621

CALCULATED PROPERTIES

• Acid pKa: 8.024008
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5744085
• LogD (pH = 7.4): 2.4871895
• Log P: 2.5759494
• Molar Refractivity: 72.8409 cm^3
• Polarizability: 27.164925 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false