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

• ChemBase ID: 309407
• Molecular Formular: C2H3N7
• Molecular Mass: 125.09212
• Monoisotopic Mass: 125.04499313
• SMILES: n1c(n[nH]c1N)N=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=Nc1n[nH]c(n1)N
• InChI: InChI=1S/C2H3N7/c3-1-5-2(7-6-1)8-9-4/h(H3,3,5,6,7)
• InChIKey: FVQJGJOWBMJPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 224033-01-6
• MDL Number: MFCD20502857

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42992747
• LogD (pH = 7.4): 0.33171833
• Log P: 0.54538983
• Molar Refractivity: 33.3268 cm^3
• Polarizability: 9.875098 Å^3
• Polar Surface Area: 97.02 Å^2