3,5-dimethyl-1-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 271394
• Molecular Formular: C9H16N4
• Molecular Mass: 180.25014
• Monoisotopic Mass: 180.13749653
• SMILES: n1(nc(nc1C)C)CC1NCCC1
• Canonical SMILES: Cc1nn(c(n1)C)CC1CCCN1
• InChI: InChI=1S/C9H16N4/c1-7-11-8(2)13(12-7)6-9-4-3-5-10-9/h9-10H,3-6H2,1-2H3
• InChIKey: FGUCCXYRINXZQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3,5-dimethyl-1-(pyrrolidin-2-ylmethyl)-1,2,4-triazole
• Synonyms: 3,5-dimethyl-1-(pyrrolidin-2-ylmethyl)-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD16075788
• PubChem SID: 164327304
• PubChem CID: 54592626

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9407723
• LogD (pH = 7.4): -2.5864167
• Log P: 0.42185494
• Molar Refractivity: 63.1362 cm^3
• Polarizability: 19.704628 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.014

Product Information

• Purity: 95%