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

• ChemBase ID: 803249
• Molecular Formular: C4H8N4
• Molecular Mass: 112.13312
• Monoisotopic Mass: 112.07489628
• SMILES: C(Cc1nnc[nH]1)N
• Canonical SMILES: NCCc1nnc[nH]1
• InChI: InChI=1S/C4H8N4/c5-2-1-4-6-3-7-8-4/h3H,1-2,5H2,(H,6,7,8)
• InChIKey: GQJKIUVXXQXJFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4H-1,2,4-triazol-3-yl)ethan-1-amine; 2-(1H-1,2,4-triazol-5-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4H-1,2,4-triazol-3-yl)ethanamine; 2-(2H-1,2,4-triazol-3-yl)ethanamine
• Synonyms: 2-(4H-1,2,4-TRIAZOL-3-YL)ETHANAMINE; 2-(2H-[1,2,4]TRIAZOL-3-YL)-ETHYLAMINE

Database IDs

• CAS Number: 7728-75-8

CALCULATED PROPERTIES

• Acid pKa: 8.641307
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9619277
• LogD (pH = 7.4): -3.045423
• Log P: -2.005115
• Molar Refractivity: 31.4193 cm^3
• Polarizability: 11.401893 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%