(4,5-dinitrotriazol-1-yl)-(triazol-1-yl)methanone

C5H2N8O5 — CID 90707655

IUPAC(4,5-dinitrotriazol-1-yl)-(triazol-1-yl)methanone
SMILESO=C(n1ccnn1)n1nnc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C5H2N8O5/c14-5(10-2-1-6-8-10)11-4(13(17)18)3(7-9-11)12(15)16/h1-2H
InChIKeyXLYSPVSYTCWELS-UHFFFAOYSA-N
MW254.12 g/mol
LogP-0.80
Rot. Bonds2

About (4,5-dinitrotriazol-1-yl)-(triazol-1-yl)methanone

(4,5-dinitrotriazol-1-yl)-(triazol-1-yl)methanone (PubChem CID 90707655) has the molecular formula C5H2N8O5 and a molecular weight of 254.12 g/mol. Its IUPAC name is (4,5-dinitrotriazol-1-yl)-(triazol-1-yl)methanone.

Molecular Properties

Compound Name(4,5-dinitrotriazol-1-yl)-(triazol-1-yl)methanone
PubChem CID90707655
Molecular FormulaC5H2N8O5
Molecular Weight254.12 g/mol
Exact Mass254.01
IUPAC Name(4,5-dinitrotriazol-1-yl)-(triazol-1-yl)methanone
SMILESO=C(n1ccnn1)n1nnc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C5H2N8O5/c14-5(10-2-1-6-8-10)11-4(13(17)18)3(7-9-11)12(15)16/h1-2H
InChIKeyXLYSPVSYTCWELS-UHFFFAOYSA-N
XLogP-0.80
TPSA164.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.12
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-Fluoro-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 90911201
(5-Fluoro-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 91272787
(4-Bromo-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 91397622
(5-Chloro-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 91437862
(4-Chloro-5-nitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 91476608
(5-Bromo-4-nitrotriazol-1-yl)-(triazol-1-yl)methanone
CID 91585317

Frequently Asked Questions

What is the IUPAC name of (4,5-dinitrotriazol-1-yl)-(triazol-1-yl)methanone?
The IUPAC name of (4,5-dinitrotriazol-1-yl)-(triazol-1-yl)methanone (CID 90707655) is (4,5-dinitrotriazol-1-yl)-(triazol-1-yl)methanone.
What is the SMILES notation for (4,5-dinitrotriazol-1-yl)-(triazol-1-yl)methanone?
The canonical SMILES for (4,5-dinitrotriazol-1-yl)-(triazol-1-yl)methanone is O=C(n1ccnn1)n1nnc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of (4,5-dinitrotriazol-1-yl)-(triazol-1-yl)methanone?
The InChIKey is XLYSPVSYTCWELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N8O5/c14-5(10-2-1-6-8-10)11-4(13(17)18)3(7-9-11)12(15)16/h1-2H.
What are the key properties of (4,5-dinitrotriazol-1-yl)-(triazol-1-yl)methanone?
(4,5-dinitrotriazol-1-yl)-(triazol-1-yl)methanone has a molecular weight of 254.12 g/mol, XLogP of -0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dinitrotriazol-1-yl)-(triazol-1-yl)methanone is sourced from PubChem (CID 90707655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).