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

• ChemBase ID: 27770
• Molecular Formular: C14H19N3S2
• Molecular Mass: 293.45076
• Monoisotopic Mass: 293.10203962
• SMILES: c1(c2c3c(sc2)CC(CC3)C)n(c(nn1)S)C(C)C
• Canonical SMILES: CC1CCc2c(C1)scc2c1nnc(n1C(C)C)S
• InChI: InChI=1S/C14H19N3S2/c1-8(2)17-13(15-16-14(17)18)11-7-19-12-6-9(3)4-5-10(11)12/h7-9H,4-6H2,1-3H3,(H,16,18)
• InChIKey: SOKIGPJKYWWAAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03423449
• PubChem SID: 160991077
• PubChem CID: 17310926

CALCULATED PROPERTIES

• Acid pKa: 8.173312
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.344836
• LogD (pH = 7.4): 4.280858
• Log P: 4.345765
• Molar Refractivity: 94.9525 cm^3
• Polarizability: 32.017498 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