4-(2-phenylethyl)-5-sulfanyl-4H-1,2,4-triazol-3-ol

• ChemBase ID: 240860
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: n1(c(nnc1O)S)CCc1ccccc1
• Canonical SMILES: Oc1nnc(n1CCc1ccccc1)S
• InChI: InChI=1S/C10H11N3OS/c14-9-11-12-10(15)13(9)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,15)
• InChIKey: KJXNUVNCFDNFIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethyl)-5-sulfanyl-4H-1,2,4-triazol-3-ol
• IUPAC Traditional name: 4-(2-phenylethyl)-5-sulfanyl-1,2,4-triazol-3-ol
• Synonyms: 5-mercapto-4-(2-phenylethyl)-4H-1,2,4-triazol-3-ol

Database IDs

• MDL Number: MFCD06363458
• PubChem SID: 164296770
• PubChem CID: 2554466

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.699758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2866297
• LogD (pH = 7.4): 2.114905
• Log P: 2.2892764
• Molar Refractivity: 62.4306 cm^3
• Polarizability: 23.06852 Å^3
• Polar Surface Area: 50.94 Å^2

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.598

Product Information

• Purity: 95%