2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-nitrophenyl)acetamide

C18H12FN7O4 — CID 16815709

IUPAC2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-nitrophenyl)acetamide
SMILESO=C(Cn1cnc2c(nnn2-c2cccc(F)c2)c1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12FN7O4/c19-11-2-1-3-14(8-11)25-17-16(22-23-25)18(28)24(10-20-17)9-15(27)21-12-4-6-13(7-5-12)26(29)30/h1-8,10H,9H2,(H,21,27)
InChIKeyINAAWGMOISVBTC-UHFFFAOYSA-N
MW409.34 g/mol
LogP1.66
Rot. Bonds5

About 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-nitrophenyl)acetamide

2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 16815709) has the molecular formula C18H12FN7O4 and a molecular weight of 409.34 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-nitrophenyl)acetamide
PubChem CID16815709
Molecular FormulaC18H12FN7O4
Molecular Weight409.34 g/mol
Exact Mass409.09
IUPAC Name2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-nitrophenyl)acetamide
SMILESO=C(Cn1cnc2c(nnn2-c2cccc(F)c2)c1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12FN7O4/c19-11-2-1-3-14(8-11)25-17-16(22-23-25)18(28)24(10-20-17)9-15(27)21-12-4-6-13(7-5-12)26(29)30/h1-8,10H,9H2,(H,21,27)
InChIKeyINAAWGMOISVBTC-UHFFFAOYSA-N
XLogP1.66
TPSA137.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-nitrophenyl)acetamide 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

N-(4-ethoxyphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7475936
3-(3-fluorophenyl)-6-[(4-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7475957
N-(4-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869684
N-(3-fluorophenyl)-2-[3-(3-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869683
2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-propan-2-ylacetamide
CID 7475905
2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7200001
N-(2,5-dimethylphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7475922
2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)acetamide
CID 7476478
3-(3-fluorophenyl)-6-[(3-nitrophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 7475967
N-(2-ethoxyphenyl)-2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 7475935
N-(4-acetamidophenyl)-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 44826502
2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 7475943

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-nitrophenyl)acetamide (CID 16815709) is 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-nitrophenyl)acetamide is O=C(Cn1cnc2c(nnn2-c2cccc(F)c2)c1=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-nitrophenyl)acetamide?
The InChIKey is INAAWGMOISVBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN7O4/c19-11-2-1-3-14(8-11)25-17-16(22-23-25)18(28)24(10-20-17)9-15(27)21-12-4-6-13(7-5-12)26(29)30/h1-8,10H,9H2,(H,21,27).
What are the key properties of 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-nitrophenyl)acetamide?
2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 409.34 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 16815709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).