N-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide;1,1,2-triaminoguanidine

C5H14N18O4 — CID 175796352

About N-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide;1,1,2-triaminoguanidine

N-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide;1,1,2-triaminoguanidine (PubChem CID 175796352) has the molecular formula C5H14N18O4 and a molecular weight of 390.29 g/mol. Its IUPAC name is N-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide;1,1,2-triaminoguanidine.

Molecular Properties

• Compound Name: N-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide;1,1,2-triaminoguanidine
• PubChem CID: 175796352
• Molecular Formula: C5H14N18O4
• Molecular Weight: 390.29 g/mol
• Exact Mass: 390.14
• IUPAC Name: N-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide;1,1,2-triaminoguanidine
• SMILES: NN=C(N)N(N)N.Nc1nnc(-c2nnc(N)n2N[N+](=O)[O-])n1N[N+](=O)[O-]
• InChI: InChI=1S/C4H6N12O4.CH8N6/c5-3-9-7-1(13(3)11-15(17)18)2-8-10-4(6)14(2)12-16(19)20;2-1(6-3)7(4)5/h11-12H,(H2,5,9)(H2,6,10);3-5H2,(H2,2,6)
• InChIKey: CFCQWAHKWYGSAV-UHFFFAOYSA-N
• XLogP: -5.60
• TPSA: 343.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	390.29
LogP ≤ 5	-5.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide;1,1,2-triaminoguanidine?

The IUPAC name of N-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide;1,1,2-triaminoguanidine (CID 175796352) is N-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide;1,1,2-triaminoguanidine.

What is the SMILES notation for N-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide;1,1,2-triaminoguanidine?

The canonical SMILES for N-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide;1,1,2-triaminoguanidine is NN=C(N)N(N)N.Nc1nnc(-c2nnc(N)n2N[N+](=O)[O-])n1N[N+](=O)[O-].

What is the InChIKey of N-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide;1,1,2-triaminoguanidine?

The InChIKey is CFCQWAHKWYGSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N12O4.CH8N6/c5-3-9-7-1(13(3)11-15(17)18)2-8-10-4(6)14(2)12-16(19)20;2-1(6-3)7(4)5/h11-12H,(H2,5,9)(H2,6,10);3-5H2,(H2,2,6).

What are the key properties of N-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide;1,1,2-triaminoguanidine?

N-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide;1,1,2-triaminoguanidine has a molecular weight of 390.29 g/mol, XLogP of -5.60, 5 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide;1,1,2-triaminoguanidine is sourced from PubChem (CID 175796352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).