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

C9H7N5O3 — CID 840002

IUPAC3-nitro-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nn1cnnc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H7N5O3/c15-9(12-13-5-10-11-6-13)7-2-1-3-8(4-7)14(16)17/h1-6H,(H,12,15)
InChIKeyNXIBPLVJFDWATM-UHFFFAOYSA-N
MW233.19 g/mol
LogP0.57
Rot. Bonds3

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

3-nitro-N-(1,2,4-triazol-4-yl)benzamide (PubChem CID 840002) has the molecular formula C9H7N5O3 and a molecular weight of 233.19 g/mol. Its IUPAC name is 3-nitro-N-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(1,2,4-triazol-4-yl)benzamide
PubChem CID840002
Molecular FormulaC9H7N5O3
Molecular Weight233.19 g/mol
Exact Mass233.05
IUPAC Name3-nitro-N-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(Nn1cnnc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H7N5O3/c15-9(12-13-5-10-11-6-13)7-2-1-3-8(4-7)14(16)17/h1-6H,(H,12,15)
InChIKeyNXIBPLVJFDWATM-UHFFFAOYSA-N
XLogP0.57
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-nitro-N-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 3-nitro-N-(1,2,4-triazol-4-yl)benzamide (CID 840002) is 3-nitro-N-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 3-nitro-N-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 3-nitro-N-(1,2,4-triazol-4-yl)benzamide is O=C(Nn1cnnc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is NXIBPLVJFDWATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O3/c15-9(12-13-5-10-11-6-13)7-2-1-3-8(4-7)14(16)17/h1-6H,(H,12,15).
What are the key properties of 3-nitro-N-(1,2,4-triazol-4-yl)benzamide?
3-nitro-N-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 233.19 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 840002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).