nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate

C4H8N10O6 — CID 139114666

IUPACnitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate
SMILESO.O.O=[N+]([O-])[N-]c1[nH]nc(-c2n[nH]c([N-][N+](=O)[O-])[nH+]2)[nH+]1
InChIInChI=1S/C4H2N10O4.2H2O/c15-13(16)11-3-5-1(7-9-3)2-6-4(10-8-2)12-14(17)18;;/h(H2-2,5,6,7,8,9,10,11,12);2*1H2/q-2;;/p+2
InChIKeyDLDWNHSUPJTRCL-UHFFFAOYSA-P
MW292.17 g/mol
LogP-2.83
Rot. Bonds5

About nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate

nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate (PubChem CID 139114666) has the molecular formula C4H8N10O6 and a molecular weight of 292.17 g/mol. Its IUPAC name is nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate.

Molecular Properties

Compound Namenitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate
PubChem CID139114666
Molecular FormulaC4H8N10O6
Molecular Weight292.17 g/mol
Exact Mass292.06
IUPAC Namenitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate
SMILESO.O.O=[N+]([O-])[N-]c1[nH]nc(-c2n[nH]c([N-][N+](=O)[O-])[nH+]2)[nH+]1
InChIInChI=1S/C4H2N10O4.2H2O/c15-13(16)11-3-5-1(7-9-3)2-6-4(10-8-2)12-14(17)18;;/h(H2-2,5,6,7,8,9,10,11,12);2*1H2/q-2;;/p+2
InChIKeyDLDWNHSUPJTRCL-UHFFFAOYSA-P
XLogP-2.83
TPSA263.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 5-2.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
5,5'-Diamino-4,4'-dinitramino-3,3'-bi-1,2,4-triazole
CID 132600863
Bis(5-trinitromethyl-1h-[1,2,4]triazol-3-yl)diazene
CID 136703055
3-Nitro-5-(5-Nitrimino-1,2,4-triazol-3-yl)-1,2,4-1H-triazole
CID 139159659
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
Dcbnt
CID 139179196
(Azaniumylcarbamoylamino)azanium;nitro-[5-(5-nitroazanidyl-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl)-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]azanide
CID 139203387
Methylenebis(5-amino-1,2,4-triazol-4-ium) dinitrate
CID 168308296
5,5-Bis(3,4-diaminotriazolium) nitrate
CID 168339468
4,4',5,5'-Tetraamino-3,3'-bi-1,2,4-triazolium bisdinitramide
CID 168339470

Frequently Asked Questions

What is the IUPAC name of nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate?
The IUPAC name of nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate (CID 139114666) is nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate.
What is the SMILES notation for nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate?
The canonical SMILES for nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate is O.O.O=[N+]([O-])[N-]c1[nH]nc(-c2n[nH]c([N-][N+](=O)[O-])[nH+]2)[nH+]1.
What is the InChIKey of nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate?
The InChIKey is DLDWNHSUPJTRCL-UHFFFAOYSA-P. The full InChI is InChI=1S/C4H2N10O4.2H2O/c15-13(16)11-3-5-1(7-9-3)2-6-4(10-8-2)12-14(17)18;;/h(H2-2,5,6,7,8,9,10,11,12);2*1H2/q-2;;/p+2.
What are the key properties of nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate?
nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate has a molecular weight of 292.17 g/mol, XLogP of -2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nitro-[3-(5-nitroazanidyl-1H-1,2,4-triazol-4-ium-3-yl)-1H-1,2,4-triazol-4-ium-5-yl]azanide;dihydrate is sourced from PubChem (CID 139114666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).