4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 28076
• Molecular Formular: C15H15N3S2
• Molecular Mass: 301.4297
• Monoisotopic Mass: 301.0707395
• SMILES: c1(c2n(c(nn2)S)C)c(c(sc1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1c(C)scc1c1nnc(n1C)S
• InChI: InChI=1S/C15H15N3S2/c1-9-4-6-11(7-5-9)13-10(2)20-8-12(13)14-16-17-15(19)18(14)3/h4-8H,1-3H3,(H,17,19)
• InChIKey: OLTPEUNOBTWIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-methyl-5-[5-methyl-4-(4-methylphenyl)thiophen-3-yl]-1,2,4-triazole-3-thiol
• Synonyms: 4-Methyl-5-[5-methyl-4-(4-methylphenyl)thien-3-yl] 4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04968926
• PubChem SID: 160991383
• PubChem CID: 17285062

CALCULATED PROPERTIES

• Acid pKa: 8.121021
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.506136
• LogD (pH = 7.4): 4.4346766
• Log P: 4.5071774
• Molar Refractivity: 99.0499 cm^3
• Polarizability: 34.5152 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false