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

• ChemBase ID: 260992
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: n1(c(nnc1)S)C(c1ccccc1)C
• Canonical SMILES: Sc1nncn1C(c1ccccc1)C
• InChI: InChI=1S/C10H11N3S/c1-8(9-5-3-2-4-6-9)13-7-11-12-10(13)14/h2-8H,1H3,(H,12,14)
• InChIKey: IYZFIFLYDCCUFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11201343
• PubChem SID: 164316902
• PubChem CID: 21302007

CALCULATED PROPERTIES

• Acid pKa: 7.8641405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0345662
• LogD (pH = 7.4): 1.9138396
• Log P: 2.0365055
• Molar Refractivity: 60.6402 cm^3
• Polarizability: 22.52506 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.821

Product Information

• Purity: 95%