4-benzyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230390
• Molecular Formular: C13H11N3S2
• Molecular Mass: 273.37654
• Monoisotopic Mass: 273.03943937
• SMILES: n1(c(nnc1S)c1sccc1)Cc1ccccc1
• Canonical SMILES: Sc1nnc(n1Cc1ccccc1)c1cccs1
• InChI: InChI=1S/C13H11N3S2/c17-13-15-14-12(11-7-4-8-18-11)16(13)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,17)
• InChIKey: KRFZPLJZACBNAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-benzyl-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Benzyl-5-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03655074
• PubChem SID: 164286300
• PubChem CID: 2383141

CALCULATED PROPERTIES

• Acid pKa: 7.918876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.42024
• LogD (pH = 7.4): 3.3118784
• Log P: 3.4218488
• Molar Refractivity: 88.2129 cm^3
• Polarizability: 29.623352 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.512

Product Information

• Purity: 95%