5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27769
• Molecular Formular: C14H19N3S2
• Molecular Mass: 293.45076
• Monoisotopic Mass: 293.10203962
• SMILES: c1(c2c3c(sc2)CC(CC3)C)n(c(nn1)S)CCC
• Canonical SMILES: CCCn1c(S)nnc1c1csc2c1CCC(C2)C
• InChI: InChI=1S/C14H19N3S2/c1-3-6-17-13(15-16-14(17)18)11-8-19-12-7-9(2)4-5-10(11)12/h8-9H,3-7H2,1-2H3,(H,16,18)
• InChIKey: DPKFXPSPPVGVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4-propyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(6-Methyl-4,5,6,7-tetrahydro-1-benzothien-3-yl)-4-propyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03423448
• PubChem SID: 160991076
• PubChem CID: 17310925

CALCULATED PROPERTIES

• Acid pKa: 8.176182
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4507875
• LogD (pH = 7.4): 4.3872
• Log P: 4.4517126
• Molar Refractivity: 95.0577 cm^3
• Polarizability: 32.017506 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false