methyl({[3-methyl-1-phenyl-5-(1H-1,2,4-triazol-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 284701
• Molecular Formular: C14H16N6
• Molecular Mass: 268.31704
• Monoisotopic Mass: 268.14364454
• SMILES: c1(n(nc(c1CNC)C)c1ccccc1)n1ncnc1
• Canonical SMILES: CNCc1c(C)nn(c1n1cncn1)c1ccccc1
• InChI: InChI=1S/C14H16N6/c1-11-13(8-15-2)14(19-10-16-9-17-19)20(18-11)12-6-4-3-5-7-12/h3-7,9-10,15H,8H2,1-2H3
• InChIKey: BGEMXHSOMSEDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-methyl-1-phenyl-5-(1H-1,2,4-triazol-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: methyl({[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]methyl})amine
• Synonyms: methyl({[3-methyl-1-phenyl-5-(1H-1,2,4-triazol-1-yl)-1H-pyrazol-4-yl]methyl})amine

Database IDs

• MDL Number: MFCD12573823
• PubChem SID: 180670232
• PubChem CID: 43282101

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.841017
• LogD (pH = 7.4): -0.4397901
• Log P: 1.2373732
• Molar Refractivity: 79.0483 cm^3
• Polarizability: 29.88845 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.875

Product Information

• Purity: 95%