5-nitro-3-(2,2,2-trinitroethyl)-1H-1,2,4-triazole

C4H3N7O8 — CID 156630841

IUPAC5-nitro-3-(2,2,2-trinitroethyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n[nH]1
InChIInChI=1S/C4H3N7O8/c12-8(13)3-5-2(6-7-3)1-4(9(14)15,10(16)17)11(18)19/h1H2,(H,5,6,7)
InChIKeyGRNFACJJVORNOQ-UHFFFAOYSA-N
MW277.11 g/mol
LogP-1.26
Rot. Bonds6

About 5-nitro-3-(2,2,2-trinitroethyl)-1H-1,2,4-triazole

5-nitro-3-(2,2,2-trinitroethyl)-1H-1,2,4-triazole (PubChem CID 156630841) has the molecular formula C4H3N7O8 and a molecular weight of 277.11 g/mol. Its IUPAC name is 5-nitro-3-(2,2,2-trinitroethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-nitro-3-(2,2,2-trinitroethyl)-1H-1,2,4-triazole
PubChem CID156630841
Molecular FormulaC4H3N7O8
Molecular Weight277.11 g/mol
Exact Mass277.00
IUPAC Name5-nitro-3-(2,2,2-trinitroethyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n[nH]1
InChIInChI=1S/C4H3N7O8/c12-8(13)3-5-2(6-7-3)1-4(9(14)15,10(16)17)11(18)19/h1H2,(H,5,6,7)
InChIKeyGRNFACJJVORNOQ-UHFFFAOYSA-N
XLogP-1.26
TPSA214.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 5-1.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-Nitro-3-trinitromethyl-1h-[1,2,4]triazole
CID 136703054
(n-Butyl)nitro-1,2,4-triazole
CID 152593104
3,5-Bis(dinitromethyl)-1,2,4-triazole
CID 134821300
(t-Butyl)nitro-1,2,4-triazole
CID 154926088
1,2-bis(3-nitro-1H-1,2,4-triazol-5-yl)ethane
CID 135470609
Agn-PC-0nbpj6
CID 135412912
5-Ethyl-3-nitro-1,2,4-triazole
CID 137231810
3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole
CID 141398163
N-(3-ethyl-1H-1,2,4-triazol-5-yl)nitramide
CID 154118241
3-Nitro-5-propyl-1H-1,2,4-triazole
CID 136239742
5-nitro-3-[(5-nitro-1H-1,2,4-triazol-3-yl)methyl]-1H-1,2,4-triazole
CID 136276194
3-(2-methylpropyl)-5-nitro-1H-1,2,4-triazole
CID 137118551

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-(2,2,2-trinitroethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-nitro-3-(2,2,2-trinitroethyl)-1H-1,2,4-triazole (CID 156630841) is 5-nitro-3-(2,2,2-trinitroethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-nitro-3-(2,2,2-trinitroethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-nitro-3-(2,2,2-trinitroethyl)-1H-1,2,4-triazole is O=[N+]([O-])c1nc(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n[nH]1.
What is the InChIKey of 5-nitro-3-(2,2,2-trinitroethyl)-1H-1,2,4-triazole?
The InChIKey is GRNFACJJVORNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N7O8/c12-8(13)3-5-2(6-7-3)1-4(9(14)15,10(16)17)11(18)19/h1H2,(H,5,6,7).
What are the key properties of 5-nitro-3-(2,2,2-trinitroethyl)-1H-1,2,4-triazole?
5-nitro-3-(2,2,2-trinitroethyl)-1H-1,2,4-triazole has a molecular weight of 277.11 g/mol, XLogP of -1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-(2,2,2-trinitroethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 156630841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).