3-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide

C16H10N6O4S — CID 135456334

IUPAC3-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
SMILESO=C(Nc1cc(=O)[nH]c2nc(-c3cccs3)nn12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10N6O4S/c23-13-8-12(17-15(24)9-3-1-4-10(7-9)22(25)26)21-16(18-13)19-14(20-21)11-5-2-6-27-11/h1-8H,(H,17,24)(H,18,19,20,23)
InChIKeyJPAJCEFVWAJMKU-UHFFFAOYSA-N
MW382.36 g/mol
LogP2.31
Rot. Bonds4

About 3-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide

3-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide (PubChem CID 135456334) has the molecular formula C16H10N6O4S and a molecular weight of 382.36 g/mol. Its IUPAC name is 3-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
PubChem CID135456334
Molecular FormulaC16H10N6O4S
Molecular Weight382.36 g/mol
Exact Mass382.05
IUPAC Name3-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
SMILESO=C(Nc1cc(=O)[nH]c2nc(-c3cccs3)nn12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10N6O4S/c23-13-8-12(17-15(24)9-3-1-4-10(7-9)22(25)26)21-16(18-13)19-14(20-21)11-5-2-6-27-11/h1-8H,(H,17,24)(H,18,19,20,23)
InChIKeyJPAJCEFVWAJMKU-UHFFFAOYSA-N
XLogP2.31
TPSA135.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
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-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-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

Related Compounds

3-nitro-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135519734
N-(2-methyl-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-3-nitrobenzamide
CID 135520856
3-bromo-N-(5-oxo-2-phenyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135400078
N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-3-nitrobenzamide
CID 135870144
N-(2,4-dioxo-1H-pyrimidin-6-yl)-3-nitrobenzamide
CID 2148521
N-[2-(4-chlorophenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzamide
CID 135400147
N-(3-methylthiophen-2-yl)-3-nitrobenzamide
CID 19689915
3-nitro-N-[4-(3-propan-2-yloxy-5-thiophen-2-yl-1,2,4-triazol-1-yl)phenyl]benzamide
CID 42809835
N-[2-(2-methylphenyl)-5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]pyridine-4-carboxamide
CID 135399414
N-(3-nitrophenyl)-4-thiophen-2-ylbenzamide
CID 4730837
4-methyl-3-nitro-N-[1-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 136605466
3-nitro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 774214

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
The IUPAC name of 3-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide (CID 135456334) is 3-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide.
What is the SMILES notation for 3-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
The canonical SMILES for 3-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide is O=C(Nc1cc(=O)[nH]c2nc(-c3cccs3)nn12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
The InChIKey is JPAJCEFVWAJMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N6O4S/c23-13-8-12(17-15(24)9-3-1-4-10(7-9)22(25)26)21-16(18-13)19-14(20-21)11-5-2-6-27-11/h1-8H,(H,17,24)(H,18,19,20,23).
What are the key properties of 3-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide?
3-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide has a molecular weight of 382.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(5-oxo-2-thiophen-2-yl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide is sourced from PubChem (CID 135456334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).