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

• ChemBase ID: 310187
• Molecular Formular: C4H9N5
• Molecular Mass: 127.14776
• Monoisotopic Mass: 127.08579531
• SMILES: n1c(n[nH]c1N)C(N)C
• Canonical SMILES: CC(c1n[nH]c(n1)N)N
• InChI: InChI=1S/C4H9N5/c1-2(5)3-7-4(6)9-8-3/h2H,5H2,1H3,(H3,6,7,8,9)
• InChIKey: HOYVHTZDKWCHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6462638
• LogD (pH = 7.4): -0.9709938
• Log P: -0.723126
• Molar Refractivity: 35.5712 cm^3
• Polarizability: 12.630081 Å^3
• Polar Surface Area: 93.61 Å^2