3-nitro-1H-1,2,4-triazol-5-amine

• ChemBase ID: 277549
• Molecular Formular: C2H3N5O2
• Molecular Mass: 129.07752
• Monoisotopic Mass: 129.02867436
• SMILES: c1(nc([nH]n1)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1n[nH]c(n1)N
• InChI: InChI=1S/C2H3N5O2/c3-1-4-2(6-5-1)7(8)9/h(H3,3,4,5,6)
• InChIKey: CEYAABCXMIRIGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00185823
• PubChem SID: 164333459
• PubChem CID: 3557330

CALCULATED PROPERTIES

• Acid pKa: 7.8273697
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.06301549
• LogD (pH = 7.4): -0.068965815
• Log P: 0.06500443
• Molar Refractivity: 30.3639 cm^3
• Polarizability: 9.620728 Å^3
• Polar Surface Area: 113.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.616

Product Information

• Purity: 95%