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

• ChemBase ID: 245480
• Molecular Formular: C7H12N4
• Molecular Mass: 152.19698
• Monoisotopic Mass: 152.1061964
• SMILES: c1(n(cnn1)C)C1NCCC1
• Canonical SMILES: Cn1cnnc1C1CCCN1
• InChI: InChI=1S/C7H12N4/c1-11-5-9-10-7(11)6-3-2-4-8-6/h5-6,8H,2-4H2,1H3
• InChIKey: XDUNSNMMXUKPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16850766
• PubChem SID: 164301390
• PubChem CID: 62694259

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5165572
• LogD (pH = 7.4): -1.8868625
• Log P: -0.6327308
• Molar Refractivity: 43.987 cm^3
• Polarizability: 16.191753 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.289

Product Information

• Purity: 95%