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

• ChemBase ID: 24954
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1(c(nnc1)CCN)C
• Canonical SMILES: Cn1cnnc1CCN
• InChI: InChI=1S/C5H10N4/c1-9-4-7-8-5(9)2-3-6/h4H,2-3,6H2,1H3
• InChIKey: OUROGIJRFJQLAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-4H-1,2,4-triazol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
• Synonyms: 2-(4-Methyl-4H-1,2,4-triazol-3-yl)ethanamine

Database IDs

• CAS Number: 744994-00-1
• MDL Number: MFCD09261489
• PubChem SID: 160988261
• PubChem CID: 16767398

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.439931
• LogD (pH = 7.4): -3.5474436
• Log P: -1.4460522
• Molar Refractivity: 36.6255 cm^3
• Polarizability: 13.166718 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