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

• ChemBase ID: 258402
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1(c(nnc1)CN)CC
• Canonical SMILES: NCc1nncn1CC
• InChI: InChI=1S/C5H10N4/c1-2-9-4-7-8-5(9)3-6/h4H,2-3,6H2,1H3
• InChIKey: OTANTFOQCVGSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08456980
• PubChem SID: 164314312
• PubChem CID: 24695936

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6475909
• LogD (pH = 7.4): -1.9541614
• Log P: -1.326257
• Molar Refractivity: 36.6747 cm^3
• Polarizability: 13.240583 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.75

Product Information

• Purity: 95%