1-(1H-1,2,4-triazol-5-yl)ethan-1-amine

• ChemBase ID: 306400
• Molecular Formular: C4H8N4
• Molecular Mass: 112.13312
• Monoisotopic Mass: 112.07489628
• SMILES: c1(ncn[nH]1)C(N)C
• Canonical SMILES: CC(c1ncn[nH]1)N
• InChI: InChI=1S/C4H8N4/c1-3(5)4-6-2-7-8-4/h2-3H,5H2,1H3,(H,6,7,8)
• InChIKey: IMLWJUNNDJGOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-1,2,4-triazol-5-yl)ethan-1-amine
• IUPAC Traditional name: 1-(2H-1,2,4-triazol-3-yl)ethanamine
• Synonyms: 1-(1H-1,2,4-triazol-5-yl)ethanamine

Database IDs

• CAS Number: 317830-80-1
• MDL Number: MFCD21909494

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1795492
• LogD (pH = 7.4): -1.5613996
• Log P: -1.2430843
• Molar Refractivity: 31.2138 cm^3
• Polarizability: 11.47635 Å^3
• Polar Surface Area: 67.59 Å^2