(1,5-dinitro-1,2,4-triazol-3-yl)-(1H-1,2,4-triazol-5-yl)diazene

C4H2N10O4 — CID 174936040

IUPAC(1,5-dinitro-1,2,4-triazol-3-yl)-(1H-1,2,4-triazol-5-yl)diazene
SMILESO=[N+]([O-])c1nc(N=Nc2ncn[nH]2)nn1[N+](=O)[O-]
InChIInChI=1S/C4H2N10O4/c15-13(16)4-7-3(11-12(4)14(17)18)10-9-2-5-1-6-8-2/h1H,(H,5,6,8)
InChIKeyCYXWRCTZOHOLLH-UHFFFAOYSA-N
MW254.13 g/mol
LogP-0.24
Rot. Bonds4

About (1,5-dinitro-1,2,4-triazol-3-yl)-(1H-1,2,4-triazol-5-yl)diazene

(1,5-dinitro-1,2,4-triazol-3-yl)-(1H-1,2,4-triazol-5-yl)diazene (PubChem CID 174936040) has the molecular formula C4H2N10O4 and a molecular weight of 254.13 g/mol. Its IUPAC name is (1,5-dinitro-1,2,4-triazol-3-yl)-(1H-1,2,4-triazol-5-yl)diazene.

Molecular Properties

Compound Name(1,5-dinitro-1,2,4-triazol-3-yl)-(1H-1,2,4-triazol-5-yl)diazene
PubChem CID174936040
Molecular FormulaC4H2N10O4
Molecular Weight254.13 g/mol
Exact Mass254.03
IUPAC Name(1,5-dinitro-1,2,4-triazol-3-yl)-(1H-1,2,4-triazol-5-yl)diazene
SMILESO=[N+]([O-])c1nc(N=Nc2ncn[nH]2)nn1[N+](=O)[O-]
InChIInChI=1S/C4H2N10O4/c15-13(16)4-7-3(11-12(4)14(17)18)10-9-2-5-1-6-8-2/h1H,(H,5,6,8)
InChIKeyCYXWRCTZOHOLLH-UHFFFAOYSA-N
XLogP-0.24
TPSA183.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.13
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (1,5-dinitro-1,2,4-triazol-3-yl)-(1H-1,2,4-triazol-5-yl)diazene?
The IUPAC name of (1,5-dinitro-1,2,4-triazol-3-yl)-(1H-1,2,4-triazol-5-yl)diazene (CID 174936040) is (1,5-dinitro-1,2,4-triazol-3-yl)-(1H-1,2,4-triazol-5-yl)diazene.
What is the SMILES notation for (1,5-dinitro-1,2,4-triazol-3-yl)-(1H-1,2,4-triazol-5-yl)diazene?
The canonical SMILES for (1,5-dinitro-1,2,4-triazol-3-yl)-(1H-1,2,4-triazol-5-yl)diazene is O=[N+]([O-])c1nc(N=Nc2ncn[nH]2)nn1[N+](=O)[O-].
What is the InChIKey of (1,5-dinitro-1,2,4-triazol-3-yl)-(1H-1,2,4-triazol-5-yl)diazene?
The InChIKey is CYXWRCTZOHOLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N10O4/c15-13(16)4-7-3(11-12(4)14(17)18)10-9-2-5-1-6-8-2/h1H,(H,5,6,8).
What are the key properties of (1,5-dinitro-1,2,4-triazol-3-yl)-(1H-1,2,4-triazol-5-yl)diazene?
(1,5-dinitro-1,2,4-triazol-3-yl)-(1H-1,2,4-triazol-5-yl)diazene has a molecular weight of 254.13 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dinitro-1,2,4-triazol-3-yl)-(1H-1,2,4-triazol-5-yl)diazene is sourced from PubChem (CID 174936040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).