3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide

C9H6N6O5 — CID 3122470

IUPAC3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nn1cnnc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H6N6O5/c16-9(12-13-4-10-11-5-13)6-1-7(14(17)18)3-8(2-6)15(19)20/h1-5H,(H,12,16)
InChIKeySBEBHSYNBJSEGB-UHFFFAOYSA-N
MW278.18 g/mol
LogP0.48
Rot. Bonds4

About 3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide

3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide (PubChem CID 3122470) has the molecular formula C9H6N6O5 and a molecular weight of 278.18 g/mol. Its IUPAC name is 3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide
PubChem CID3122470
Molecular FormulaC9H6N6O5
Molecular Weight278.18 g/mol
Exact Mass278.04
IUPAC Name3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nn1cnnc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C9H6N6O5/c16-9(12-13-4-10-11-5-13)6-1-7(14(17)18)3-8(2-6)15(19)20/h1-5H,(H,12,16)
InChIKeySBEBHSYNBJSEGB-UHFFFAOYSA-N
XLogP0.48
TPSA146.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide (CID 3122470) is 3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide is O=C(Nn1cnnc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is SBEBHSYNBJSEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N6O5/c16-9(12-13-4-10-11-5-13)6-1-7(14(17)18)3-8(2-6)15(19)20/h1-5H,(H,12,16).
What are the key properties of 3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide?
3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 278.18 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 3122470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).