5-(4-ethyl-5-methylthiophen-3-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 27758
• Molecular Formular: C12H15N3S2
• Molecular Mass: 265.3976
• Monoisotopic Mass: 265.0707395
• SMILES: c1(c2c(c(sc2)C)CC)n(c(nn1)S)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1c1csc(c1CC)C
• InChI: InChI=1S/C12H15N3S2/c1-4-6-15-11(13-14-12(15)16)10-7-17-8(3)9(10)5-2/h4,7H,1,5-6H2,2-3H3,(H,14,16)
• InChIKey: MPJVRRILZIGBDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethyl-5-methylthiophen-3-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-ethyl-5-methylthiophen-3-yl)-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-(4-ethyl-5-methylthien-3-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03423437
• PubChem SID: 160991065
• PubChem CID: 843524

CALCULATED PROPERTIES

• Acid pKa: 8.172005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.034839
• LogD (pH = 7.4): 3.9706821
• Log P: 4.0357704
• Molar Refractivity: 87.6774 cm^3
• Polarizability: 28.90109 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false