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

• ChemBase ID: 234421
• Molecular Formular: C15H21N3S2
• Molecular Mass: 307.47734
• Monoisotopic Mass: 307.11768969
• SMILES: c1(n(c(nn1)S)C)c1sc2c(c1)CC(C(C)(C)C)CC2
• Canonical SMILES: Cn1c(S)nnc1c1cc2c(s1)CCC(C2)C(C)(C)C
• InChI: InChI=1S/C15H21N3S2/c1-15(2,3)10-5-6-11-9(7-10)8-12(20-11)13-16-17-14(19)18(13)4/h8,10H,5-7H2,1-4H3,(H,17,19)
• InChIKey: MHVSEBVBDDIKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06356497
• PubChem SID: 164290331
• PubChem CID: 3830576

CALCULATED PROPERTIES

• Acid pKa: 7.839777
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.598794
• LogD (pH = 7.4): 4.4720154
• Log P: 4.6007233
• Molar Refractivity: 99.1939 cm^3
• Polarizability: 33.866653 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.162

Product Information

• Purity: 95%