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

• ChemBase ID: 30689
• Molecular Formular: C8H15ClN4S
• Molecular Mass: 234.7495
• Monoisotopic Mass: 234.07059518
• SMILES: n1(c(nnc1SC)C1NCCC1)C.Cl
• Canonical SMILES: CSc1nnc(n1C)C1CCCN1.Cl
• InChI: InChI=1S/C8H14N4S.ClH/c1-12-7(6-4-3-5-9-6)10-11-8(12)13-2;/h6,9H,3-5H2,1-2H3;1H
• InChIKey: LCVGCAQTVVXAIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506492
• PubChem SID: 160993996
• PubChem CID: 6602539

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1843472
• LogD (pH = 7.4): -0.5421663
• Log P: 0.6797364
• Molar Refractivity: 56.2192 cm^3
• Polarizability: 21.103695 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false