methyl[(1-methyl-1H-1,2,4-triazol-5-yl)methyl]amine

• ChemBase ID: 285403
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: c1(ncnn1C)CNC
• Canonical SMILES: CNCc1ncnn1C
• InChI: InChI=1S/C5H10N4/c1-6-3-5-7-4-8-9(5)2/h4,6H,3H2,1-2H3
• InChIKey: XFRKAZBZVVTALF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16851316
• PubChem SID: 180670934
• PubChem CID: 56828625

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7162857
• LogD (pH = 7.4): -1.058834
• Log P: -0.6538985
• Molar Refractivity: 46.7105 cm^3
• Polarizability: 13.232066 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.375

Product Information

• Purity: 95%