methyl[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase ID: 307482
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1(c(nnc1)CNC)C
• Canonical SMILES: CNCc1nncn1C
• InChI: InChI=1S/C5H10N4/c1-6-3-5-8-7-4-9(5)2/h4,6H,3H2,1-2H3
• InChIKey: VXKNGTCDCIRERB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 936940-65-7
• MDL Number: MFCD08059663

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3660417
• LogD (pH = 7.4): -1.6912143
• Log P: -1.2504845
• Molar Refractivity: 36.7007 cm^3
• Polarizability: 13.240763 Å^3
• Polar Surface Area: 42.74 Å^2