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

• ChemBase ID: 27768
• Molecular Formular: C14H17N3S2
• Molecular Mass: 291.43488
• Monoisotopic Mass: 291.08638956
• SMILES: c1(c2c3c(sc2)CC(CC3)C)n(c(nn1)S)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1csc2c1CCC(C2)C
• InChI: InChI=1S/C14H17N3S2/c1-3-6-17-13(15-16-14(17)18)11-8-19-12-7-9(2)4-5-10(11)12/h3,8-9H,1,4-7H2,2H3,(H,16,18)
• InChIKey: AMDCSXGQMORJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03423447
• PubChem SID: 160991075
• PubChem CID: 3422428

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.143468
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.302641
• LogD (pH = 7.4): 4.2344856
• Log P: 4.3036323
• Molar Refractivity: 94.9478 cm^3
• Polarizability: 31.855822 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false