nitro-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]azanide

C3HN8O8- — CID 177468841

IUPACnitro-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]azanide
SMILESO=[N+]([O-])[N-]c1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n[nH]1
InChIInChI=1S/C3HN8O8/c12-8(13)3(9(14)15,10(16)17)1-4-2(6-5-1)7-11(18)19/h(H-,4,5,6,7)/q-1
InChIKeyDVOWEVABBAEAAP-UHFFFAOYSA-N
MW277.09 g/mol
LogP-1.06
Rot. Bonds6

About nitro-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]azanide

nitro-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]azanide (PubChem CID 177468841) has the molecular formula C3HN8O8- and a molecular weight of 277.09 g/mol. Its IUPAC name is nitro-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]azanide.

Molecular Properties

Compound Namenitro-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]azanide
PubChem CID177468841
Molecular FormulaC3HN8O8-
Molecular Weight277.09 g/mol
Exact Mass276.99
IUPAC Namenitro-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]azanide
SMILESO=[N+]([O-])[N-]c1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n[nH]1
InChIInChI=1S/C3HN8O8/c12-8(13)3(9(14)15,10(16)17)1-4-2(6-5-1)7-11(18)19/h(H-,4,5,6,7)/q-1
InChIKeyDVOWEVABBAEAAP-UHFFFAOYSA-N
XLogP-1.06
TPSA228.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.09
LogP ≤ 5-1.06
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': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5,5'-dinitro-2H,2'H-3,3'-bi-1,2,4-triazole
CID 135399032
5-Nitro-3-trinitromethyl-1h-[1,2,4]triazole
CID 136703054
Bis(5-trinitromethyl-1h-[1,2,4]triazol-3-yl)diazene
CID 136703055
5-Trinitromethyl-3-nitraminotriazole
CID 139177769
3,5-Bis(dinitromethyl)-1,2,4-triazole
CID 134821300
5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole
CID 136726292
(E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene
CID 137316236
5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate
CID 139178290
5-(trifluoromethyl)-3-(trinitromethyl)-1H-1,2,4-triazole
CID 177418142
3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole
CID 141398163
N-[3-(5-imino-1,2,4-triazol-3-yl)-1H-1,2,4-triazol-5-yl]nitramide
CID 141736230
5-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2,4-triazole-1,3-diamine
CID 172786640

Frequently Asked Questions

What is the IUPAC name of nitro-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]azanide?
The IUPAC name of nitro-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]azanide (CID 177468841) is nitro-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]azanide.
What is the SMILES notation for nitro-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]azanide?
The canonical SMILES for nitro-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]azanide is O=[N+]([O-])[N-]c1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n[nH]1.
What is the InChIKey of nitro-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]azanide?
The InChIKey is DVOWEVABBAEAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HN8O8/c12-8(13)3(9(14)15,10(16)17)1-4-2(6-5-1)7-11(18)19/h(H-,4,5,6,7)/q-1.
What are the key properties of nitro-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]azanide?
nitro-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]azanide has a molecular weight of 277.09 g/mol, XLogP of -1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for nitro-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]azanide is sourced from PubChem (CID 177468841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).