3-(2-aminoethyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 310597
• Molecular Formular: C4H9N5
• Molecular Mass: 127.14776
• Monoisotopic Mass: 127.08579531
• SMILES: n1c([nH]nc1CCN)N
• Canonical SMILES: NCCc1n[nH]c(n1)N
• InChI: InChI=1S/C4H9N5/c5-2-1-3-7-4(6)9-8-3/h1-2,5H2,(H3,6,7,8,9)
• InChIKey: GNNXUWBCKBBJHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 56436-29-4
• MDL Number: MFCD00985226

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.8084211
• LogD (pH = 7.4): -2.6227837
• Log P: -0.89405906
• Molar Refractivity: 35.7767 cm^3
• Polarizability: 12.556498 Å^3
• Polar Surface Area: 93.61 Å^2