N-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine

• ChemBase ID: 284359
• Molecular Formular: C11H21N5
• Molecular Mass: 223.31794
• Monoisotopic Mass: 223.1796957
• SMILES: c1(n(c(nn1)C)CC)CN(C1CCNC1)C
• Canonical SMILES: CCn1c(nnc1C)CN(C1CNCC1)C
• InChI: InChI=1S/C11H21N5/c1-4-16-9(2)13-14-11(16)8-15(3)10-5-6-12-7-10/h10,12H,4-8H2,1-3H3
• InChIKey: JQVFABRGIFHXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
• IUPAC Traditional name: N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine
• Synonyms: N-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylpyrrolidin-3-amine

Database IDs

• MDL Number: MFCD22392270
• PubChem SID: 180669890
• PubChem CID: 71873199

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.058671
• LogD (pH = 7.4): -3.8058095
• Log P: -0.8037655
• Molar Refractivity: 66.4757 cm^3
• Polarizability: 24.99969 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.533

Product Information

• Purity: 95%