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

C17H13N5O4 — CID 24818094

IUPACN-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H13N5O4/c1-11(23)12-2-5-14(6-3-12)20-17(24)13-4-7-15(16(8-13)22(25)26)21-10-18-9-19-21/h2-10H,1H3,(H,20,24)
InChIKeyARFZSWSLCQJSPT-UHFFFAOYSA-N
MW351.32 g/mol
LogP2.63
Rot. Bonds5

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

N-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24818094) has the molecular formula C17H13N5O4 and a molecular weight of 351.32 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24818094
Molecular FormulaC17H13N5O4
Molecular Weight351.32 g/mol
Exact Mass351.10
IUPAC NameN-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H13N5O4/c1-11(23)12-2-5-14(6-3-12)20-17(24)13-4-7-15(16(8-13)22(25)26)21-10-18-9-19-21/h2-10H,1H3,(H,20,24)
InChIKeyARFZSWSLCQJSPT-UHFFFAOYSA-N
XLogP2.63
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
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 N-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 24818094) is N-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is CC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is ARFZSWSLCQJSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O4/c1-11(23)12-2-5-14(6-3-12)20-17(24)13-4-7-15(16(8-13)22(25)26)21-10-18-9-19-21/h2-10H,1H3,(H,20,24).
What are the key properties of N-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 351.32 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24818094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).