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

• ChemBase ID: 243732
• Molecular Formular: C12H15ClN4
• Molecular Mass: 250.7273
• Monoisotopic Mass: 250.09852418
• SMILES: n1c([nH]nc1c1ccccc1)C1NCCC1.Cl
• Canonical SMILES: C1CNC(C1)c1[nH]nc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C12H14N4.ClH/c1-2-5-9(6-3-1)11-14-12(16-15-11)10-7-4-8-13-10;/h1-3,5-6,10,13H,4,7-8H2,(H,14,15,16);1H
• InChIKey: KXWYCWCPQKEEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-5-(pyrrolidin-2-yl)-1H-1,2,4-triazole hydrochloride
• IUPAC Traditional name: 3-phenyl-5-(pyrrolidin-2-yl)-1H-1,2,4-triazole hydrochloride
• Synonyms: 3-phenyl-5-(pyrrolidin-2-yl)-1H-1,2,4-triazole hydrochloride

Database IDs

• MDL Number: MFCD22578741
• PubChem SID: 164299642
• PubChem CID: 71757332

CALCULATED PROPERTIES

• Acid pKa: 11.131562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8275777
• LogD (pH = 7.4): 0.7692046
• Log P: 2.233105
• Molar Refractivity: 74.1919 cm^3
• Polarizability: 24.700466 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.609

Product Information

• Purity: 95%