4-ethyl-3-(methylsulfanyl)-5-(pyrrolidin-2-yl)-4H-1,2,4-triazole hydrochloride

• ChemBase ID: 30691
• Molecular Formular: C9H17ClN4S
• Molecular Mass: 248.77608
• Monoisotopic Mass: 248.08624524
• SMILES: n1(c(nnc1SC)C1NCCC1)CC.Cl
• Canonical SMILES: CSc1nnc(n1CC)C1CCCN1.Cl
• InChI: InChI=1S/C9H16N4S.ClH/c1-3-13-8(7-5-4-6-10-7)11-12-9(13)14-2;/h7,10H,3-6H2,1-2H3;1H
• InChIKey: WZQGKLSYKZWJMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-(methylsulfanyl)-5-(pyrrolidin-2-yl)-4H-1,2,4-triazole hydrochloride
• IUPAC Traditional name: 4-ethyl-3-(methylsulfanyl)-5-(pyrrolidin-2-yl)-1,2,4-triazole hydrochloride
• Synonyms: 4-Ethyl-3-methylsulfanyl-5-pyrrolidin-2-yl-4H-[1,2,4]triazole hydrochloride

Database IDs

• MDL Number: MFCD11506493
• PubChem SID: 160993998
• PubChem CID: 46736438

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8257523
• LogD (pH = 7.4): -0.1824968
• Log P: 1.0365443
• Molar Refractivity: 60.9678 cm^3
• Polarizability: 22.941858 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false