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

• ChemBase ID: 270495
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: n1(c(nnc1C)CNC)C
• Canonical SMILES: CNCc1nnc(n1C)C
• InChI: InChI=1S/C6H12N4/c1-5-8-9-6(4-7-2)10(5)3/h7H,4H2,1-3H3
• InChIKey: UHMXWCHHEAKJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12191238
• PubChem SID: 164326405
• PubChem CID: 43524620

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2794435
• LogD (pH = 7.4): -1.593854
• Log P: -1.1274198
• Molar Refractivity: 41.1414 cm^3
• Polarizability: 15.000713 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.444

Product Information

• Purity: 95%