5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate

C6H6N12O14 — CID 139178290

IUPAC5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate
SMILESO.O.O=[N+]([O-])C(c1nc(-c2n[nH]c(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n2)n[nH]1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H2N12O12.2H2O/c19-13(20)5(14(21)22,15(23)24)3-7-1(9-11-3)2-8-4(12-10-2)6(16(25)26,17(27)28)18(29)30;;/h(H,7,9,11)(H,8,10,12);2*1H2
InChIKeyNUCWZMRNAOVMJU-UHFFFAOYSA-N
MW470.18 g/mol
LogP-4.18
Rot. Bonds9

About 5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate

5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate (PubChem CID 139178290) has the molecular formula C6H6N12O14 and a molecular weight of 470.18 g/mol. Its IUPAC name is 5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate.

Molecular Properties

Compound Name5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate
PubChem CID139178290
Molecular FormulaC6H6N12O14
Molecular Weight470.18 g/mol
Exact Mass470.01
IUPAC Name5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate
SMILESO.O.O=[N+]([O-])C(c1nc(-c2n[nH]c(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n2)n[nH]1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H2N12O12.2H2O/c19-13(20)5(14(21)22,15(23)24)3-7-1(9-11-3)2-8-4(12-10-2)6(16(25)26,17(27)28)18(29)30;;/h(H,7,9,11)(H,8,10,12);2*1H2
InChIKeyNUCWZMRNAOVMJU-UHFFFAOYSA-N
XLogP-4.18
TPSA404.98 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.18
LogP ≤ 5-4.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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

5,5'-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
5-Nitro-3-trinitromethyl-1h-[1,2,4]triazole
CID 136703054
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-Trinitromethyl-3-nitraminotriazole
CID 139177769
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
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
Hx2-DNBTO
CID 139122239
(NH4)2-Dnbto
CID 139122241
1-Hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole;dihydrate
CID 139122242

Frequently Asked Questions

What is the IUPAC name of 5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate?
The IUPAC name of 5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate (CID 139178290) is 5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate.
What is the SMILES notation for 5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate?
The canonical SMILES for 5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate is O.O.O=[N+]([O-])C(c1nc(-c2n[nH]c(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n2)n[nH]1)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate?
The InChIKey is NUCWZMRNAOVMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2N12O12.2H2O/c19-13(20)5(14(21)22,15(23)24)3-7-1(9-11-3)2-8-4(12-10-2)6(16(25)26,17(27)28)18(29)30;;/h(H,7,9,11)(H,8,10,12);2*1H2.
What are the key properties of 5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate?
5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate has a molecular weight of 470.18 g/mol, XLogP of -4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole;dihydrate is sourced from PubChem (CID 139178290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).