3,5-bis(dinitromethyl)-1H-1,2,4-triazole

C4H3N7O8 — CID 134821300

IUPAC3,5-bis(dinitromethyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])C(c1n[nH]c(C([N+](=O)[O-])[N+](=O)[O-])n1)[N+](=O)[O-]
InChIInChI=1S/C4H3N7O8/c12-8(13)3(9(14)15)1-5-2(7-6-1)4(10(16)17)11(18)19/h3-4H,(H,5,6,7)
InChIKeyTYHXOGHRKNITNZ-UHFFFAOYSA-N
MW277.11 g/mol
LogP-1.09
Rot. Bonds6

About 3,5-bis(dinitromethyl)-1H-1,2,4-triazole

3,5-bis(dinitromethyl)-1H-1,2,4-triazole (PubChem CID 134821300) has the molecular formula C4H3N7O8 and a molecular weight of 277.11 g/mol. Its IUPAC name is 3,5-bis(dinitromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3,5-bis(dinitromethyl)-1H-1,2,4-triazole
PubChem CID134821300
Molecular FormulaC4H3N7O8
Molecular Weight277.11 g/mol
Exact Mass277.00
IUPAC Name3,5-bis(dinitromethyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])C(c1n[nH]c(C([N+](=O)[O-])[N+](=O)[O-])n1)[N+](=O)[O-]
InChIInChI=1S/C4H3N7O8/c12-8(13)3(9(14)15)1-5-2(7-6-1)4(10(16)17)11(18)19/h3-4H,(H,5,6,7)
InChIKeyTYHXOGHRKNITNZ-UHFFFAOYSA-N
XLogP-1.09
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 ≤ 5-1.09
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

1,2,4-Triazole, 3,5-dimethyl-4-(2,2-dinitro)propylamino-
CID 171384787
3-Dinitromethyl-1,2,4-triazole
CID 129794026
5-Nitro-3-trinitromethyl-1h-[1,2,4]triazole
CID 136703054
5-Trinitromethyl-3-nitraminotriazole
CID 139177769
5-(dinitromethyl)-3-fluoro-1H-1,2,4-triazole
CID 174797658
5-Nitro-3-trinitromethyl-1h-methyl-1,2,4-triazole
CID 156630841
(E)-bis[5-(dinitromethyl)-1H-1,2,4-triazol-3-yl]diazene
CID 177568518
5-(dinitromethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 177402936
5-(trifluoromethyl)-3-(trinitromethyl)-1H-1,2,4-triazole
CID 177418142
5-methyl-3-(nitrosomethyl)-1H-1,2,4-triazole
CID 88928638
3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole
CID 141398163
potassium;3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole;hydride
CID 175238807

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(dinitromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3,5-bis(dinitromethyl)-1H-1,2,4-triazole (CID 134821300) is 3,5-bis(dinitromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3,5-bis(dinitromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3,5-bis(dinitromethyl)-1H-1,2,4-triazole is O=[N+]([O-])C(c1n[nH]c(C([N+](=O)[O-])[N+](=O)[O-])n1)[N+](=O)[O-].
What is the InChIKey of 3,5-bis(dinitromethyl)-1H-1,2,4-triazole?
The InChIKey is TYHXOGHRKNITNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N7O8/c12-8(13)3(9(14)15)1-5-2(7-6-1)4(10(16)17)11(18)19/h3-4H,(H,5,6,7).
What are the key properties of 3,5-bis(dinitromethyl)-1H-1,2,4-triazole?
3,5-bis(dinitromethyl)-1H-1,2,4-triazole has a molecular weight of 277.11 g/mol, XLogP of -1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(dinitromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 134821300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).