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

• ChemBase ID: 258624
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: c1(n(cnn1)C)C(N)C
• Canonical SMILES: CC(c1nncn1C)N
• InChI: InChI=1S/C5H10N4/c1-4(6)5-8-7-3-9(5)2/h3-4H,6H2,1-2H3
• InChIKey: DAVBTDJVFQZWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09028292
• PubChem SID: 164314534
• PubChem CID: 16766592

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6207833
• LogD (pH = 7.4): -1.9401894
• Log P: -1.1143007
• Molar Refractivity: 36.42 cm^3
• Polarizability: 13.240573 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.97

Product Information

• Purity: 95%