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

C26H20FN5O — CID 135546871

IUPAC(E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2
InChIInChI=1S/C26H20FN5O/c27-21-14-12-20(13-15-21)23-17-22(19-9-5-2-6-10-19)28-26-30-25(31-32(23)26)29-24(33)16-11-18-7-3-1-4-8-18/h1-17,23H,(H2,28,29,30,31,33)/b16-11+
InChIKeyIQDBDUNKWBFWHB-LFIBNONCSA-N
MW437.48 g/mol
LogP5.13
Rot. Bonds5

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

(E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide (PubChem CID 135546871) has the molecular formula C26H20FN5O and a molecular weight of 437.48 g/mol. Its IUPAC name is (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide
PubChem CID135546871
Molecular FormulaC26H20FN5O
Molecular Weight437.48 g/mol
Exact Mass437.17
IUPAC Name(E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2
InChIInChI=1S/C26H20FN5O/c27-21-14-12-20(13-15-21)23-17-22(19-9-5-2-6-10-19)28-26-30-25(31-32(23)26)29-24(33)16-11-18-7-3-1-4-8-18/h1-17,23H,(H2,28,29,30,31,33)/b16-11+
InChIKeyIQDBDUNKWBFWHB-LFIBNONCSA-N
XLogP5.13
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.48
LogP ≤ 55.13
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 (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide (CID 135546871) is (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1nc2n(n1)C(c1ccc(F)cc1)C=C(c1ccccc1)N2.
What is the InChIKey of (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide?
The InChIKey is IQDBDUNKWBFWHB-LFIBNONCSA-N. The full InChI is InChI=1S/C26H20FN5O/c27-21-14-12-20(13-15-21)23-17-22(19-9-5-2-6-10-19)28-26-30-25(31-32(23)26)29-24(33)16-11-18-7-3-1-4-8-18/h1-17,23H,(H2,28,29,30,31,33)/b16-11+.
What are the key properties of (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide?
(E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide has a molecular weight of 437.48 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[7-(4-fluorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 135546871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).