2-(dimethyl-1H-1,2,4-triazol-1-yl)ethan-1-amine

• ChemBase ID: 31121
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: n1c(n(nc1C)CCN)C
• Canonical SMILES: Cc1nc(nn1CCN)C
• InChI: InChI=1S/C6H12N4/c1-5-8-6(2)10(9-5)4-3-7/h3-4,7H2,1-2H3
• InChIKey: OIVJDIWINLEWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1H-1,2,4-triazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(dimethyl-1,2,4-triazol-1-yl)ethanamine
• Synonyms: 2-(3,5-Dimethyl-[1,2,4]triazol-1-yl)-ethylamine; 2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethanamine

Database IDs

• CAS Number: 878717-42-1
• MDL Number: MFCD07395638
• PubChem SID: 160994428
• PubChem CID: 6492581

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5703077
• LogD (pH = 7.4): -2.598344
• Log P: -0.40582985
• Molar Refractivity: 51.1504 cm^3
• Polarizability: 14.914717 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false