[4-[(E)-[3,5-bis(nitrooxymethyl)-1,2,4-triazol-4-yl]diazenyl]-5-(nitrooxymethyl)-1,2,4-triazol-3-yl]methyl nitrate

C8H8N12O12 — CID 177464015

IUPAC[4-[(E)-[3,5-bis(nitrooxymethyl)-1,2,4-triazol-4-yl]diazenyl]-5-(nitrooxymethyl)-1,2,4-triazol-3-yl]methyl nitrate
SMILESO=[N+]([O-])OCc1nnc(CO[N+](=O)[O-])n1/N=N/n1c(CO[N+](=O)[O-])nnc1CO[N+](=O)[O-]
InChIInChI=1S/C8H8N12O12/c21-17(22)29-1-5-9-10-6(2-30-18(23)24)15(5)13-14-16-7(3-31-19(25)26)11-12-8(16)4-32-20(27)28/h1-4H2/b14-13+
InChIKeyASIZQOQARZGCFG-BUHFOSPRSA-N
MW464.22 g/mol
LogP-1.62
Rot. Bonds14

About [4-[(E)-[3,5-bis(nitrooxymethyl)-1,2,4-triazol-4-yl]diazenyl]-5-(nitrooxymethyl)-1,2,4-triazol-3-yl]methyl nitrate

[4-[(E)-[3,5-bis(nitrooxymethyl)-1,2,4-triazol-4-yl]diazenyl]-5-(nitrooxymethyl)-1,2,4-triazol-3-yl]methyl nitrate (PubChem CID 177464015) has the molecular formula C8H8N12O12 and a molecular weight of 464.22 g/mol. Its IUPAC name is [4-[(E)-[3,5-bis(nitrooxymethyl)-1,2,4-triazol-4-yl]diazenyl]-5-(nitrooxymethyl)-1,2,4-triazol-3-yl]methyl nitrate.

Molecular Properties

Compound Name[4-[(E)-[3,5-bis(nitrooxymethyl)-1,2,4-triazol-4-yl]diazenyl]-5-(nitrooxymethyl)-1,2,4-triazol-3-yl]methyl nitrate
PubChem CID177464015
Molecular FormulaC8H8N12O12
Molecular Weight464.22 g/mol
Exact Mass464.04
IUPAC Name[4-[(E)-[3,5-bis(nitrooxymethyl)-1,2,4-triazol-4-yl]diazenyl]-5-(nitrooxymethyl)-1,2,4-triazol-3-yl]methyl nitrate
SMILESO=[N+]([O-])OCc1nnc(CO[N+](=O)[O-])n1/N=N/n1c(CO[N+](=O)[O-])nnc1CO[N+](=O)[O-]
InChIInChI=1S/C8H8N12O12/c21-17(22)29-1-5-9-10-6(2-30-18(23)24)15(5)13-14-16-7(3-31-19(25)26)11-12-8(16)4-32-20(27)28/h1-4H2/b14-13+
InChIKeyASIZQOQARZGCFG-BUHFOSPRSA-N
XLogP-1.62
TPSA295.62 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.22
LogP ≤ 5-1.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 [4-[(E)-[3,5-bis(nitrooxymethyl)-1,2,4-triazol-4-yl]diazenyl]-5-(nitrooxymethyl)-1,2,4-triazol-3-yl]methyl nitrate?
The IUPAC name of [4-[(E)-[3,5-bis(nitrooxymethyl)-1,2,4-triazol-4-yl]diazenyl]-5-(nitrooxymethyl)-1,2,4-triazol-3-yl]methyl nitrate (CID 177464015) is [4-[(E)-[3,5-bis(nitrooxymethyl)-1,2,4-triazol-4-yl]diazenyl]-5-(nitrooxymethyl)-1,2,4-triazol-3-yl]methyl nitrate.
What is the SMILES notation for [4-[(E)-[3,5-bis(nitrooxymethyl)-1,2,4-triazol-4-yl]diazenyl]-5-(nitrooxymethyl)-1,2,4-triazol-3-yl]methyl nitrate?
The canonical SMILES for [4-[(E)-[3,5-bis(nitrooxymethyl)-1,2,4-triazol-4-yl]diazenyl]-5-(nitrooxymethyl)-1,2,4-triazol-3-yl]methyl nitrate is O=[N+]([O-])OCc1nnc(CO[N+](=O)[O-])n1/N=N/n1c(CO[N+](=O)[O-])nnc1CO[N+](=O)[O-].
What is the InChIKey of [4-[(E)-[3,5-bis(nitrooxymethyl)-1,2,4-triazol-4-yl]diazenyl]-5-(nitrooxymethyl)-1,2,4-triazol-3-yl]methyl nitrate?
The InChIKey is ASIZQOQARZGCFG-BUHFOSPRSA-N. The full InChI is InChI=1S/C8H8N12O12/c21-17(22)29-1-5-9-10-6(2-30-18(23)24)15(5)13-14-16-7(3-31-19(25)26)11-12-8(16)4-32-20(27)28/h1-4H2/b14-13+.
What are the key properties of [4-[(E)-[3,5-bis(nitrooxymethyl)-1,2,4-triazol-4-yl]diazenyl]-5-(nitrooxymethyl)-1,2,4-triazol-3-yl]methyl nitrate?
[4-[(E)-[3,5-bis(nitrooxymethyl)-1,2,4-triazol-4-yl]diazenyl]-5-(nitrooxymethyl)-1,2,4-triazol-3-yl]methyl nitrate has a molecular weight of 464.22 g/mol, XLogP of -1.62, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[3,5-bis(nitrooxymethyl)-1,2,4-triazol-4-yl]diazenyl]-5-(nitrooxymethyl)-1,2,4-triazol-3-yl]methyl nitrate is sourced from PubChem (CID 177464015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).