3-(2-chlorophenyl)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide

C26H19ClFN5O — CID 3760771

IUPAC3-(2-chlorophenyl)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2
InChIInChI=1S/C26H19ClFN5O/c27-21-9-5-4-6-17(21)12-15-24(34)30-25-31-26-29-22(18-7-2-1-3-8-18)16-23(33(26)32-25)19-10-13-20(28)14-11-19/h1-16,23H,(H2,29,30,31,32,34)
InChIKeyFIIYINAFQXPDIA-UHFFFAOYSA-N
MW471.92 g/mol
LogP5.78
Rot. Bonds5

About 3-(2-chlorophenyl)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide

3-(2-chlorophenyl)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide (PubChem CID 3760771) has the molecular formula C26H19ClFN5O and a molecular weight of 471.92 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
PubChem CID3760771
Molecular FormulaC26H19ClFN5O
Molecular Weight471.92 g/mol
Exact Mass471.13
IUPAC Name3-(2-chlorophenyl)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2
InChIInChI=1S/C26H19ClFN5O/c27-21-9-5-4-6-17(21)12-15-24(34)30-25-31-26-29-22(18-7-2-1-3-8-18)16-23(33(26)32-25)19-10-13-20(28)14-11-19/h1-16,23H,(H2,29,30,31,32,34)
InChIKeyFIIYINAFQXPDIA-UHFFFAOYSA-N
XLogP5.78
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.92
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide (CID 3760771) is 3-(2-chlorophenyl)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide is O=C(C=Cc1ccccc1Cl)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2.
What is the InChIKey of 3-(2-chlorophenyl)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide?
The InChIKey is FIIYINAFQXPDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN5O/c27-21-9-5-4-6-17(21)12-15-24(34)30-25-31-26-29-22(18-7-2-1-3-8-18)16-23(33(26)32-25)19-10-13-20(28)14-11-19/h1-16,23H,(H2,29,30,31,32,34).
What are the key properties of 3-(2-chlorophenyl)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide?
3-(2-chlorophenyl)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide has a molecular weight of 471.92 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]prop-2-enamide is sourced from PubChem (CID 3760771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).