1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole;dihydrate

C4H6N8O8 — CID 139122242

IUPAC1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole;dihydrate
SMILESO.O.O=[N+]([O-])c1nc(-c2nc([N+](=O)[O-])nn2O)n(O)n1
InChIInChI=1S/C4H2N8O6.2H2O/c13-9-1(5-3(7-9)11(15)16)2-6-4(12(17)18)8-10(2)14;;/h13-14H;2*1H2
InChIKeyZYRUZPBMXFLQFL-UHFFFAOYSA-N
MW294.14 g/mol
LogP-2.82
Rot. Bonds3

About 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole;dihydrate

1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole;dihydrate (PubChem CID 139122242) has the molecular formula C4H6N8O8 and a molecular weight of 294.14 g/mol. Its IUPAC name is 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole;dihydrate.

Molecular Properties

Compound Name1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole;dihydrate
PubChem CID139122242
Molecular FormulaC4H6N8O8
Molecular Weight294.14 g/mol
Exact Mass294.03
IUPAC Name1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole;dihydrate
SMILESO.O.O=[N+]([O-])c1nc(-c2nc([N+](=O)[O-])nn2O)n(O)n1
InChIInChI=1S/C4H2N8O6.2H2O/c13-9-1(5-3(7-9)11(15)16)2-6-4(12(17)18)8-10(2)14;;/h13-14H;2*1H2
InChIKeyZYRUZPBMXFLQFL-UHFFFAOYSA-N
XLogP-2.82
TPSA251.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.14
LogP ≤ 5-2.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', '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

2,2'-Bis[dinitro(fluoro)-methyl]-5,5'-dinitro-2h,2'h-3,3'-bi(1,2,4-triazole)
CID 132281291
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
5,5'-Dinitro-2,2'-bisnitroxymethyl-2 h,2'h-3,3'-bi(1,2,4-triazole)
CID 129880443
5,5'-Dinitro-2,2'-bis(trinitromethyl)-2h,2'h-3,3'-bi(1,2,4-triazole)
CID 132281287
(E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene
CID 137316236
Hx2-DNBTO
CID 139122239
(NH4)2-Dnbto
CID 139122241
5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate
CID 139178290
Bis(hydroxyammonium) (5,5'-dinitro-2h,2'h-3,3'-bi-1,2,4-triazole-2,2'-diyl)bis(nitroazanide)
CID 168356072
1-Hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole
CID 102429331
2-[[5-(2-Hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazol-1-yl]oxy]guanidine
CID 126728599

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole;dihydrate?
The IUPAC name of 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole;dihydrate (CID 139122242) is 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole;dihydrate.
What is the SMILES notation for 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole;dihydrate?
The canonical SMILES for 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole;dihydrate is O.O.O=[N+]([O-])c1nc(-c2nc([N+](=O)[O-])nn2O)n(O)n1.
What is the InChIKey of 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole;dihydrate?
The InChIKey is ZYRUZPBMXFLQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N8O6.2H2O/c13-9-1(5-3(7-9)11(15)16)2-6-4(12(17)18)8-10(2)14;;/h13-14H;2*1H2.
What are the key properties of 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole;dihydrate?
1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole;dihydrate has a molecular weight of 294.14 g/mol, XLogP of -2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole;dihydrate is sourced from PubChem (CID 139122242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).