methyl[2-(4H-1,2,4-triazol-4-yl)ethyl]amine

• ChemBase ID: 237584
• Molecular Formular: C5H10N4
• Molecular Mass: 126.1597
• Monoisotopic Mass: 126.09054634
• SMILES: n1(cnnc1)CCNC
• Canonical SMILES: CNCCn1cnnc1
• InChI: InChI=1S/C5H10N4/c1-6-2-3-9-4-7-8-5-9/h4-6H,2-3H2,1H3
• InChIKey: HOYRTZULOHVTMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(4H-1,2,4-triazol-4-yl)ethyl]amine
• IUPAC Traditional name: methyl[2-(1,2,4-triazol-4-yl)ethyl]amine
• Synonyms: methyl[2-(4H-1,2,4-triazol-4-yl)ethyl]amine

Database IDs

• MDL Number: MFCD16837769
• PubChem SID: 164293494
• PubChem CID: 54122270

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.447474
• LogD (pH = 7.4): -3.5417042
• Log P: -1.2464032
• Molar Refractivity: 36.8501 cm^3
• Polarizability: 13.242593 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.548

Product Information

• Purity: 95%