3-methyl-4-[2-(thiophen-2-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 269426
• Molecular Formular: C9H11N3S2
• Molecular Mass: 225.33374
• Monoisotopic Mass: 225.03943937
• SMILES: n1(c(=S)[nH]nc1C)CCc1sccc1
• Canonical SMILES: Cc1n[nH]c(=S)n1CCc1cccs1
• InChI: InChI=1S/C9H11N3S2/c1-7-10-11-9(13)12(7)5-4-8-3-2-6-14-8/h2-3,6H,4-5H2,1H3,(H,11,13)
• InChIKey: UBMNZCVWJASSKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-[2-(thiophen-2-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-methyl-4-[2-(thiophen-2-yl)ethyl]-2H-1,2,4-triazole-3-thione
• Synonyms: 3-methyl-4-[2-(thiophen-2-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione

Database IDs

• MDL Number: MFCD11203270
• PubChem SID: 164325336
• PubChem CID: 29073371

CALCULATED PROPERTIES

• Acid pKa: 7.8415046
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4778779
• LogD (pH = 7.4): 2.3572388
• Log P: 2.479703
• Molar Refractivity: 62.4211 cm^3
• Polarizability: 23.899004 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.355

Product Information

• Purity: 95%