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

• ChemBase ID: 234423
• Molecular Formular: C17H23N3S2
• Molecular Mass: 333.51462
• Monoisotopic Mass: 333.13333975
• SMILES: c1(n(c(nn1)S)CC=C)c1sc2c(c1)CC(C(C)(C)C)CC2
• Canonical SMILES: C=CCn1c(S)nnc1c1cc2c(s1)CCC(C2)C(C)(C)C
• InChI: InChI=1S/C17H23N3S2/c1-5-8-20-15(18-19-16(20)21)14-10-11-9-12(17(2,3)4)6-7-13(11)22-14/h5,10,12H,1,6-9H2,2-4H3,(H,19,21)
• InChIKey: QESHQHWJPSSAJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06356494
• PubChem SID: 164290333
• PubChem CID: 5100615

CALCULATED PROPERTIES

• Acid pKa: 7.898663
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3302875
• LogD (pH = 7.4): 5.2174525
• Log P: 5.331973
• Molar Refractivity: 108.3566 cm^3
• Polarizability: 37.39111 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.936

Product Information

• Purity: 95%