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

C25H20ClN5O — CID 135970479

About 3-chloro-N-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide

3-chloro-N-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (PubChem CID 135970479) has the molecular formula C25H20ClN5O and a molecular weight of 441.92 g/mol. Its IUPAC name is 3-chloro-N-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
• PubChem CID: 135970479
• Molecular Formula: C25H20ClN5O
• Molecular Weight: 441.92 g/mol
• Exact Mass: 441.14
• IUPAC Name: 3-chloro-N-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
• SMILES: Cc1ccc(C2=CC(c3ccccc3)n3nc(NC(=O)c4cccc(Cl)c4)nc3N2)cc1
• InChI: InChI=1S/C25H20ClN5O/c1-16-10-12-17(13-11-16)21-15-22(18-6-3-2-4-7-18)31-25(27-21)29-24(30-31)28-23(32)19-8-5-9-20(26)14-19/h2-15,22H,1H3,(H2,27,28,29,30,32)
• InChIKey: DHIJRTYOERLCFW-UHFFFAOYSA-N
• XLogP: 5.55
• 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	441.92
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?

The IUPAC name of 3-chloro-N-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (CID 135970479) is 3-chloro-N-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.

What is the SMILES notation for 3-chloro-N-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?

The canonical SMILES for 3-chloro-N-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is Cc1ccc(C2=CC(c3ccccc3)n3nc(NC(=O)c4cccc(Cl)c4)nc3N2)cc1.

What is the InChIKey of 3-chloro-N-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?

The InChIKey is DHIJRTYOERLCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O/c1-16-10-12-17(13-11-16)21-15-22(18-6-3-2-4-7-18)31-25(27-21)29-24(30-31)28-23(32)19-8-5-9-20(26)14-19/h2-15,22H,1H3,(H2,27,28,29,30,32).

What are the key properties of 3-chloro-N-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?

3-chloro-N-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide has a molecular weight of 441.92 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 135970479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).