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

C4H6N12O4 — CID 132600863

IUPACN-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide
SMILESNc1nnc(-c2nnc(N)n2N[N+](=O)[O-])n1N[N+](=O)[O-]
InChIInChI=1S/C4H6N12O4/c5-3-9-7-1(13(3)11-15(17)18)2-8-10-4(6)14(2)12-16(19)20/h11-12H,(H2,5,9)(H2,6,10)
InChIKeyMIEOKWUWRXKWEU-UHFFFAOYSA-N
MW286.17 g/mol
LogP-2.83
Rot. Bonds5

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

N-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide (PubChem CID 132600863) has the molecular formula C4H6N12O4 and a molecular weight of 286.17 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.

Molecular Properties

Compound NameN-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide
PubChem CID132600863
Molecular FormulaC4H6N12O4
Molecular Weight286.17 g/mol
Exact Mass286.06
IUPAC NameN-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide
SMILESNc1nnc(-c2nnc(N)n2N[N+](=O)[O-])n1N[N+](=O)[O-]
InChIInChI=1S/C4H6N12O4/c5-3-9-7-1(13(3)11-15(17)18)2-8-10-4(6)14(2)12-16(19)20/h11-12H,(H2,5,9)(H2,6,10)
InChIKeyMIEOKWUWRXKWEU-UHFFFAOYSA-N
XLogP-2.83
TPSA223.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.17
LogP ≤ 5-2.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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?
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 (CID 132600863) is N-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide.
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?
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 is 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?
The InChIKey is MIEOKWUWRXKWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N12O4/c5-3-9-7-1(13(3)11-15(17)18)2-8-10-4(6)14(2)12-16(19)20/h11-12H,(H2,5,9)(H2,6,10).
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?
N-[3-amino-5-(5-amino-4-nitramido-1,2,4-triazol-3-yl)-1,2,4-triazol-4-yl]nitramide has a molecular weight of 286.17 g/mol, XLogP of -2.83, 5 rotatable bonds, 4 hydrogen bond donors, and 12 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 is sourced from PubChem (CID 132600863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).