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

• ChemBase ID: 77893
• Molecular Formular: C4H8N4
• Molecular Mass: 112.13312
• Monoisotopic Mass: 112.07489628
• SMILES: n1(cncn1)CCN
• Canonical SMILES: NCCn1cncn1
• InChI: InChI=1S/C4H8N4/c5-1-2-8-4-6-3-7-8/h3-4H,1-2,5H2
• InChIKey: IDWZESHNJMMWTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1,2,4-triazol-1-yl)ethanamine
• Synonyms: 1-(2-Aminoethyl)-1H-1,2,4-triazole; 2-(1H-1,2,4-Triazol-1-yl)ethylamine; 2-(1H-1,2,4-triazol-1-yl)ethanamine; 2-(1H-1,2,4-Triazol-1-yl)ethylamine; 1-(2-Aminoethyl)-1H-1,2,4-triazole; 2-[1,2,4]TRIAZOL-1-YL-ETHYLAMINE

Database IDs

• CAS Number: 51444-31-6; 4320-94-9
• MDL Number: MFCD01678670
• PubChem SID: 162042736
• PubChem CID: 3039957

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0826216
• LogD (pH = 7.4): -3.25455
• Log P: -1.0823976
• Molar Refractivity: 42.0853 cm^3
• Polarizability: 11.40102 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 98%