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

• ChemBase ID: 307487
• Molecular Formular: C6H12N4
• Molecular Mass: 140.18628
• Monoisotopic Mass: 140.1061964
• SMILES: c1(n(cnn1)CC)C(N)C
• Canonical SMILES: CCn1cnnc1C(N)C
• InChI: InChI=1S/C6H12N4/c1-3-10-4-8-9-6(10)5(2)7/h4-5H,3,7H2,1-2H3
• InChIKey: YQFABFCRGKQFAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915923-01-2
• MDL Number: MFCD08060025

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.262225
• LogD (pH = 7.4): -1.5812744
• Log P: -0.7574927
• Molar Refractivity: 41.1686 cm^3
• Polarizability: 15.076402 Å^3
• Polar Surface Area: 56.73 Å^2