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

C6H2N14O12 — CID 136703055

IUPACbis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene
SMILESO=[N+]([O-])C(c1nc(N=Nc2n[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)
InChIKeyWSSLGAOHQSGIMJ-UHFFFAOYSA-N
MW462.17 g/mol
LogP-1.78
Rot. Bonds10

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

bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene (PubChem CID 136703055) has the molecular formula C6H2N14O12 and a molecular weight of 462.17 g/mol. Its IUPAC name is bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene.

Molecular Properties

Compound Namebis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene
PubChem CID136703055
Molecular FormulaC6H2N14O12
Molecular Weight462.17 g/mol
Exact Mass462.00
IUPAC Namebis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene
SMILESO=[N+]([O-])C(c1nc(N=Nc2n[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)
InChIKeyWSSLGAOHQSGIMJ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene?
The IUPAC name of bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene (CID 136703055) is bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene.
What is the SMILES notation for bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene?
The canonical SMILES for bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene is O=[N+]([O-])C(c1nc(N=Nc2n[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 bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene?
The InChIKey is WSSLGAOHQSGIMJ-UHFFFAOYSA-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).
What are the key properties of bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene?
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 bis[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]diazene is sourced from PubChem (CID 136703055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).