N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide

C24H16ClFN6O3 — CID 3763152

IUPACN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16ClFN6O3/c25-17-7-1-14(2-8-17)20-13-21(15-3-9-18(26)10-4-15)31-24(27-20)29-23(30-31)28-22(33)16-5-11-19(12-6-16)32(34)35/h1-13,21H,(H2,27,28,29,30,33)
InChIKeyZBHKQCSFTHXCMP-UHFFFAOYSA-N
MW490.88 g/mol
LogP5.29
Rot. Bonds5

About N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide

N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide (PubChem CID 3763152) has the molecular formula C24H16ClFN6O3 and a molecular weight of 490.88 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide
PubChem CID3763152
Molecular FormulaC24H16ClFN6O3
Molecular Weight490.88 g/mol
Exact Mass490.10
IUPAC NameN-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide
SMILESO=C(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H16ClFN6O3/c25-17-7-1-14(2-8-17)20-13-21(15-3-9-18(26)10-4-15)31-24(27-20)29-23(30-31)28-22(33)16-5-11-19(12-6-16)32(34)35/h1-13,21H,(H2,27,28,29,30,33)
InChIKeyZBHKQCSFTHXCMP-UHFFFAOYSA-N
XLogP5.29
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.88
LogP ≤ 55.29
H-Bond Donors ≤ 52
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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Related Compounds

4-Chloro-N-{5,7-diphenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}-3-nitrobenzamide
CID 4610704
N-[7-(4-fluorophenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-nitrobenzamide
CID 3439316
4-Chloro-N-[7-(4-fluorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]benzamide
CID 135546862
N-(5-methyl-7-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-nitrobenzamide
CID 3702801
N-[7-(4-Chlorophenyl)-5-(4-methylphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]-4-fluorobenzamide
CID 135970531
N-[7-(2-Chlorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]-2-fluorobenzamide
CID 135970565
N-[7-(2-Chloro-6-fluorophenyl)-5-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]benzamide
CID 135970604
N-[7-(2-Chloro-6-fluorophenyl)-5-(4-chlorophenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL]-3-methylbenzamide
CID 135970622
N-[(7S)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 136721874
4-chloro-N-[(7S)-5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 136745580
N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-phenylacetamide
CID 3826523
N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorobenzamide
CID 3473047

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide (CID 3763152) is N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide is O=C(Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccc(Cl)cc1)N2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide?
The InChIKey is ZBHKQCSFTHXCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN6O3/c25-17-7-1-14(2-8-17)20-13-21(15-3-9-18(26)10-4-15)31-24(27-20)29-23(30-31)28-22(33)16-5-11-19(12-6-16)32(34)35/h1-13,21H,(H2,27,28,29,30,33).
What are the key properties of N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide?
N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide has a molecular weight of 490.88 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 3763152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).