(E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene

C6H2N14O12 — CID 137316236

IUPAC(E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene
SMILESO=[N+]([O-])C(c1nc(/N=N/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/C6H2N14O12/c21-15(22)5(16(23)24,17(25)26)1-7-3(11-9-1)13-14-4-8-2(10-12-4)6(18(27)28,19(29)30)20(31)32/h(H,7,9,11)(H,8,10,12)/b14-13+
InChIKeyWSSLGAOHQSGIMJ-BUHFOSPRSA-N
MW462.17 g/mol
LogP-1.78
Rot. Bonds10

About (E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene

(E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene (PubChem CID 137316236) has the molecular formula C6H2N14O12 and a molecular weight of 462.17 g/mol. Its IUPAC name is (E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene.

Molecular Properties

Compound Name(E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene
PubChem CID137316236
Molecular FormulaC6H2N14O12
Molecular Weight462.17 g/mol
Exact Mass462.00
IUPAC Name(E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene
SMILESO=[N+]([O-])C(c1nc(/N=N/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/C6H2N14O12/c21-15(22)5(16(23)24,17(25)26)1-7-3(11-9-1)13-14-4-8-2(10-12-4)6(18(27)28,19(29)30)20(31)32/h(H,7,9,11)(H,8,10,12)/b14-13+
InChIKeyWSSLGAOHQSGIMJ-BUHFOSPRSA-N
XLogP-1.78
TPSA366.70 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.17
LogP ≤ 5-1.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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'-Dinitro-2,2'-bis(trinitromethyl)-2h,2'h-3,3'-bi(1,2,4-triazole)
CID 132281287
5-(5-nitro-1H-1,2,4-triazol-3-yl)-2H-tetrazole
CID 136726292
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 (E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene?
The IUPAC name of (E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene (CID 137316236) is (E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene.
What is the SMILES notation for (E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene?
The canonical SMILES for (E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene is O=[N+]([O-])C(c1nc(/N=N/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 (E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene?
The InChIKey is WSSLGAOHQSGIMJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C6H2N14O12/c21-15(22)5(16(23)24,17(25)26)1-7-3(11-9-1)13-14-4-8-2(10-12-4)6(18(27)28,19(29)30)20(31)32/h(H,7,9,11)(H,8,10,12)/b14-13+.
What are the key properties of (E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene?
(E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene has a molecular weight of 462.17 g/mol, XLogP of -1.78, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene is sourced from PubChem (CID 137316236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).