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

• ChemBase ID: 30690
• Molecular Formular: C14H18N4S
• Molecular Mass: 274.38452
• Monoisotopic Mass: 274.1252176
• SMILES: n1(c(nnc1SCc1ccccc1)C1NCCC1)C
• Canonical SMILES: Cn1c(SCc2ccccc2)nnc1C1CCCN1
• InChI: InChI=1S/C14H18N4S/c1-18-13(12-8-5-9-15-12)16-17-14(18)19-10-11-6-3-2-4-7-11/h2-4,6-7,12,15H,5,8-10H2,1H3
• InChIKey: WRGOUPZDDOHXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06753486
• PubChem SID: 160993997
• PubChem CID: 3231625

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56180966
• LogD (pH = 7.4): 1.0814788
• Log P: 2.3004315
• Molar Refractivity: 80.881 cm^3
• Polarizability: 30.692976 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false