4-phenyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 249715
• Molecular Formular: C13H11N3S2
• Molecular Mass: 273.37654
• Monoisotopic Mass: 273.03943937
• SMILES: n1(c(nnc1S)Cc1sccc1)c1ccccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)Cc1cccs1
• InChI: InChI=1S/C13H11N3S2/c17-13-15-14-12(9-11-7-4-8-18-11)16(13)10-5-2-1-3-6-10/h1-8H,9H2,(H,15,17)
• InChIKey: SKHIDXWELBGNBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-phenyl-5-(thiophen-2-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-phenyl-5-(thien-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD00826551
• PubChem SID: 164305625
• PubChem CID: 963092

CALCULATED PROPERTIES

• Acid pKa: 7.853927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8860443
• LogD (pH = 7.4): 2.761411
• Log P: 2.888
• Molar Refractivity: 87.7582 cm^3
• Polarizability: 29.604708 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.343

Product Information

• Purity: 95%