5-nitro-3-[(Z)-2-(5-nitro-1H-1,2,4-triazol-3-yl)ethenyl]-1H-1,2,4-triazole

C6H4N8O4 — CID 137257826

IUPAC5-nitro-3-[(Z)-2-(5-nitro-1H-1,2,4-triazol-3-yl)ethenyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(/C=C\c2n[nH]c([N+](=O)[O-])n2)n[nH]1
InChIInChI=1S/C6H4N8O4/c15-13(16)5-7-3(9-11-5)1-2-4-8-6(12-10-4)14(17)18/h1-2H,(H,7,9,11)(H,8,10,12)/b2-1-
InChIKeyFGIZHSIAWRFFGF-UPHRSURJSA-N
MW252.15 g/mol
LogP-0.09
Rot. Bonds4

About 5-nitro-3-[(Z)-2-(5-nitro-1H-1,2,4-triazol-3-yl)ethenyl]-1H-1,2,4-triazole

5-nitro-3-[(Z)-2-(5-nitro-1H-1,2,4-triazol-3-yl)ethenyl]-1H-1,2,4-triazole (PubChem CID 137257826) has the molecular formula C6H4N8O4 and a molecular weight of 252.15 g/mol. Its IUPAC name is 5-nitro-3-[(Z)-2-(5-nitro-1H-1,2,4-triazol-3-yl)ethenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-nitro-3-[(Z)-2-(5-nitro-1H-1,2,4-triazol-3-yl)ethenyl]-1H-1,2,4-triazole
PubChem CID137257826
Molecular FormulaC6H4N8O4
Molecular Weight252.15 g/mol
Exact Mass252.04
IUPAC Name5-nitro-3-[(Z)-2-(5-nitro-1H-1,2,4-triazol-3-yl)ethenyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(/C=C\c2n[nH]c([N+](=O)[O-])n2)n[nH]1
InChIInChI=1S/C6H4N8O4/c15-13(16)5-7-3(9-11-5)1-2-4-8-6(12-10-4)14(17)18/h1-2H,(H,7,9,11)(H,8,10,12)/b2-1-
InChIKeyFGIZHSIAWRFFGF-UPHRSURJSA-N
XLogP-0.09
TPSA169.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1,2,4-triazole-3,4-diamine;5-nitro-1H-1,2,4-triazol-3-olate
CID 139170751
5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine diperchlorate
CID 139170753
5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine sulfate
CID 139170755
5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine dinitrate
CID 139170757
5,5'-(E)-ethene-1,2-diylbis(4H-1,2,4-triazol-3-amine)
CID 5968446
1,2-bis(3-nitro-1H-1,2,4-triazol-5-yl)ethane
CID 135470609
5-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethenyl]-1H-1,2,4-triazol-3-amine
CID 3954150
5-methyl-3-nitro-1-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole
CID 12649247
5-[(Z)-2-(3-amino-1H-1,2,4-triazol-5-yl)ethenyl]-1H-1,2,4-triazol-3-amine
CID 45047966
5-nitro-3-[(5-nitro-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole
CID 136276194
5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1H-1,2,4-triazol-4-ium-3,4-diamine
CID 139147274
5-[(E)-2-(3,4-diamino-1H-1,2,4-triazol-4-ium-5-yl)ethenyl]-1,2,4-triazole-3,4-diamine
CID 139170752

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-[(Z)-2-(5-nitro-1H-1,2,4-triazol-3-yl)ethenyl]-1H-1,2,4-triazole?
The IUPAC name of 5-nitro-3-[(Z)-2-(5-nitro-1H-1,2,4-triazol-3-yl)ethenyl]-1H-1,2,4-triazole (CID 137257826) is 5-nitro-3-[(Z)-2-(5-nitro-1H-1,2,4-triazol-3-yl)ethenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-nitro-3-[(Z)-2-(5-nitro-1H-1,2,4-triazol-3-yl)ethenyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-nitro-3-[(Z)-2-(5-nitro-1H-1,2,4-triazol-3-yl)ethenyl]-1H-1,2,4-triazole is O=[N+]([O-])c1nc(/C=C\c2n[nH]c([N+](=O)[O-])n2)n[nH]1.
What is the InChIKey of 5-nitro-3-[(Z)-2-(5-nitro-1H-1,2,4-triazol-3-yl)ethenyl]-1H-1,2,4-triazole?
The InChIKey is FGIZHSIAWRFFGF-UPHRSURJSA-N. The full InChI is InChI=1S/C6H4N8O4/c15-13(16)5-7-3(9-11-5)1-2-4-8-6(12-10-4)14(17)18/h1-2H,(H,7,9,11)(H,8,10,12)/b2-1-.
What are the key properties of 5-nitro-3-[(Z)-2-(5-nitro-1H-1,2,4-triazol-3-yl)ethenyl]-1H-1,2,4-triazole?
5-nitro-3-[(Z)-2-(5-nitro-1H-1,2,4-triazol-3-yl)ethenyl]-1H-1,2,4-triazole has a molecular weight of 252.15 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-[(Z)-2-(5-nitro-1H-1,2,4-triazol-3-yl)ethenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 137257826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).