N-methyl-N-[[3-nitro-5-(3-nitro-1,2,4-triazol-1-yl)-1,2,4-triazol-1-yl]methyl]nitramide

C6H6N10O6 — CID 15500516

IUPACN-methyl-N-[[3-nitro-5-(3-nitro-1,2,4-triazol-1-yl)-1,2,4-triazol-1-yl]methyl]nitramide
SMILESCN(Cn1nc([N+](=O)[O-])nc1-n1cnc([N+](=O)[O-])n1)[N+](=O)[O-]
InChIInChI=1S/C6H6N10O6/c1-11(16(21)22)3-13-6(8-5(10-13)15(19)20)12-2-7-4(9-12)14(17)18/h2H,3H2,1H3
InChIKeySNYFCZZVEPCKGS-UHFFFAOYSA-N
MW314.18 g/mol
LogP-1.24
Rot. Bonds6

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

N-methyl-N-[[3-nitro-5-(3-nitro-1,2,4-triazol-1-yl)-1,2,4-triazol-1-yl]methyl]nitramide (PubChem CID 15500516) has the molecular formula C6H6N10O6 and a molecular weight of 314.18 g/mol. Its IUPAC name is N-methyl-N-[[3-nitro-5-(3-nitro-1,2,4-triazol-1-yl)-1,2,4-triazol-1-yl]methyl]nitramide.

Molecular Properties

Compound NameN-methyl-N-[[3-nitro-5-(3-nitro-1,2,4-triazol-1-yl)-1,2,4-triazol-1-yl]methyl]nitramide
PubChem CID15500516
Molecular FormulaC6H6N10O6
Molecular Weight314.18 g/mol
Exact Mass314.05
IUPAC NameN-methyl-N-[[3-nitro-5-(3-nitro-1,2,4-triazol-1-yl)-1,2,4-triazol-1-yl]methyl]nitramide
SMILESCN(Cn1nc([N+](=O)[O-])nc1-n1cnc([N+](=O)[O-])n1)[N+](=O)[O-]
InChIInChI=1S/C6H6N10O6/c1-11(16(21)22)3-13-6(8-5(10-13)15(19)20)12-2-7-4(9-12)14(17)18/h2H,3H2,1H3
InChIKeySNYFCZZVEPCKGS-UHFFFAOYSA-N
XLogP-1.24
TPSA194.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.18
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
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-methyl-N-[[3-nitro-5-(3-nitro-1,2,4-triazol-1-yl)-1,2,4-triazol-1-yl]methyl]nitramide?
The IUPAC name of N-methyl-N-[[3-nitro-5-(3-nitro-1,2,4-triazol-1-yl)-1,2,4-triazol-1-yl]methyl]nitramide (CID 15500516) is N-methyl-N-[[3-nitro-5-(3-nitro-1,2,4-triazol-1-yl)-1,2,4-triazol-1-yl]methyl]nitramide.
What is the SMILES notation for N-methyl-N-[[3-nitro-5-(3-nitro-1,2,4-triazol-1-yl)-1,2,4-triazol-1-yl]methyl]nitramide?
The canonical SMILES for N-methyl-N-[[3-nitro-5-(3-nitro-1,2,4-triazol-1-yl)-1,2,4-triazol-1-yl]methyl]nitramide is CN(Cn1nc([N+](=O)[O-])nc1-n1cnc([N+](=O)[O-])n1)[N+](=O)[O-].
What is the InChIKey of N-methyl-N-[[3-nitro-5-(3-nitro-1,2,4-triazol-1-yl)-1,2,4-triazol-1-yl]methyl]nitramide?
The InChIKey is SNYFCZZVEPCKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N10O6/c1-11(16(21)22)3-13-6(8-5(10-13)15(19)20)12-2-7-4(9-12)14(17)18/h2H,3H2,1H3.
What are the key properties of N-methyl-N-[[3-nitro-5-(3-nitro-1,2,4-triazol-1-yl)-1,2,4-triazol-1-yl]methyl]nitramide?
N-methyl-N-[[3-nitro-5-(3-nitro-1,2,4-triazol-1-yl)-1,2,4-triazol-1-yl]methyl]nitramide has a molecular weight of 314.18 g/mol, XLogP of -1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[3-nitro-5-(3-nitro-1,2,4-triazol-1-yl)-1,2,4-triazol-1-yl]methyl]nitramide is sourced from PubChem (CID 15500516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).