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

• ChemBase ID: 27764
• Molecular Formular: C13H17N3S2
• Molecular Mass: 279.42418
• Monoisotopic Mass: 279.08638956
• SMILES: c1(c2c3c(sc2)CCCC3)n(c(nn1)S)CCC
• Canonical SMILES: CCCn1c(S)nnc1c1csc2c1CCCC2
• InChI: InChI=1S/C13H17N3S2/c1-2-7-16-12(14-15-13(16)17)10-8-18-11-6-4-3-5-9(10)11/h8H,2-7H2,1H3,(H,15,17)
• InChIKey: FFCMYJPSZSUBOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03423443
• PubChem SID: 160991071
• PubChem CID: 17310923

CALCULATED PROPERTIES

• Acid pKa: 8.141005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1636944
• LogD (pH = 7.4): 4.095186
• Log P: 4.1646934
• Molar Refractivity: 90.5091 cm^3
• Polarizability: 30.176819 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