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

• ChemBase ID: 231820
• Molecular Formular: C16H17N3S2
• Molecular Mass: 315.45628
• Monoisotopic Mass: 315.08638956
• SMILES: n1(c(nnc1S)c1sccc1)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1c(S)nnc1c1cccs1
• InChI: InChI=1S/C16H17N3S2/c1-2-3-5-12-7-9-13(10-8-12)19-15(17-18-16(19)20)14-6-4-11-21-14/h4,6-11H,2-3,5H2,1H3,(H,18,20)
• InChIKey: XMBZXGPMOUAFRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03713428
• PubChem SID: 164287730
• PubChem CID: 1609759

CALCULATED PROPERTIES

• Acid pKa: 7.9799976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.202994
• LogD (pH = 7.4): 4.106182
• Log P: 4.2044
• Molar Refractivity: 112.5414 cm^3
• Polarizability: 35.84222 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.711

Product Information

• Purity: 95%