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

• ChemBase ID: 277535
• Molecular Formular: C10H18N4
• Molecular Mass: 194.27672
• Monoisotopic Mass: 194.1531466
• SMILES: n1(c(nnc1)C1NCCC1)CC(C)C
• Canonical SMILES: CC(Cn1cnnc1C1CCCN1)C
• InChI: InChI=1S/C10H18N4/c1-8(2)6-14-7-12-13-10(14)9-4-3-5-11-9/h7-9,11H,3-6H2,1-2H3
• InChIKey: SKBDKCDTMXYKHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16852338
• PubChem SID: 164333445
• PubChem CID: 53621254

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2701843
• LogD (pH = 7.4): -0.63912064
• Log P: 0.6115724
• Molar Refractivity: 57.7312 cm^3
• Polarizability: 21.708406 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 0.168

Product Information

• Purity: 95%