2,4-dinitro-N-(1H-1,2,4-triazol-5-yl)benzamide

C9H6N6O5 — CID 5072184

IUPAC2,4-dinitro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H6N6O5/c16-8(12-9-10-4-11-13-9)6-2-1-5(14(17)18)3-7(6)15(19)20/h1-4H,(H2,10,11,12,13,16)
InChIKeyLQPVMZSSBLEDCR-UHFFFAOYSA-N
MW278.18 g/mol
LogP0.87
Rot. Bonds4

About 2,4-dinitro-N-(1H-1,2,4-triazol-5-yl)benzamide

2,4-dinitro-N-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 5072184) has the molecular formula C9H6N6O5 and a molecular weight of 278.18 g/mol. Its IUPAC name is 2,4-dinitro-N-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound Name2,4-dinitro-N-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID5072184
Molecular FormulaC9H6N6O5
Molecular Weight278.18 g/mol
Exact Mass278.04
IUPAC Name2,4-dinitro-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(Nc1ncn[nH]1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H6N6O5/c16-8(12-9-10-4-11-13-9)6-2-1-5(14(17)18)3-7(6)15(19)20/h1-4H,(H2,10,11,12,13,16)
InChIKeyLQPVMZSSBLEDCR-UHFFFAOYSA-N
XLogP0.87
TPSA156.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of 2,4-dinitro-N-(1H-1,2,4-triazol-5-yl)benzamide (CID 5072184) is 2,4-dinitro-N-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for 2,4-dinitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for 2,4-dinitro-N-(1H-1,2,4-triazol-5-yl)benzamide is O=C(Nc1ncn[nH]1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2,4-dinitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is LQPVMZSSBLEDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N6O5/c16-8(12-9-10-4-11-13-9)6-2-1-5(14(17)18)3-7(6)15(19)20/h1-4H,(H2,10,11,12,13,16).
What are the key properties of 2,4-dinitro-N-(1H-1,2,4-triazol-5-yl)benzamide?
2,4-dinitro-N-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 278.18 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-N-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 5072184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).