2-fluoro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide

C25H20FN5O — CID 135970494

About 2-fluoro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide

2-fluoro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (PubChem CID 135970494) has the molecular formula C25H20FN5O and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-fluoro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
• PubChem CID: 135970494
• Molecular Formula: C25H20FN5O
• Molecular Weight: 425.47 g/mol
• Exact Mass: 425.17
• IUPAC Name: 2-fluoro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
• SMILES: Cc1ccc(C2C=C(c3ccccc3)Nc3nc(NC(=O)c4ccccc4F)nn32)cc1
• InChI: InChI=1S/C25H20FN5O/c1-16-11-13-18(14-12-16)22-15-21(17-7-3-2-4-8-17)27-25-29-24(30-31(22)25)28-23(32)19-9-5-6-10-20(19)26/h2-15,22H,1H3,(H2,27,28,29,30,32)
• InChIKey: GXXIHTHTSRHXJB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.47
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?

The IUPAC name of 2-fluoro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (CID 135970494) is 2-fluoro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.

What is the SMILES notation for 2-fluoro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?

The canonical SMILES for 2-fluoro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is Cc1ccc(C2C=C(c3ccccc3)Nc3nc(NC(=O)c4ccccc4F)nn32)cc1.

What is the InChIKey of 2-fluoro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?

The InChIKey is GXXIHTHTSRHXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O/c1-16-11-13-18(14-12-16)22-15-21(17-7-3-2-4-8-17)27-25-29-24(30-31(22)25)28-23(32)19-9-5-6-10-20(19)26/h2-15,22H,1H3,(H2,27,28,29,30,32).

What are the key properties of 2-fluoro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?

2-fluoro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide has a molecular weight of 425.47 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 135970494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).