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

C25H20ClN5O — CID 136721874

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

N-[(7S)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (PubChem CID 136721874) has the molecular formula C25H20ClN5O and a molecular weight of 441.92 g/mol. Its IUPAC name is N-[(7S)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(7S)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
• PubChem CID: 136721874
• Molecular Formula: C25H20ClN5O
• Molecular Weight: 441.92 g/mol
• Exact Mass: 441.14
• IUPAC Name: N-[(7S)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
• SMILES: Cc1ccc(C2=C[C@@H](c3ccc(Cl)cc3)n3nc(NC(=O)c4ccccc4)nc3N2)cc1
• InChI: InChI=1S/C25H20ClN5O/c1-16-7-9-17(10-8-16)21-15-22(18-11-13-20(26)14-12-18)31-25(27-21)29-24(30-31)28-23(32)19-5-3-2-4-6-19/h2-15,22H,1H3,(H2,27,28,29,30,32)/t22-/m0/s1
• InChIKey: OPGHFEARSCTOPL-QFIPXVFZSA-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 N-[(7S)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide?

The IUPAC name of N-[(7S)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide (CID 136721874) is N-[(7S)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide.

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

The canonical SMILES for N-[(7S)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is Cc1ccc(C2=C[C@@H](c3ccc(Cl)cc3)n3nc(NC(=O)c4ccccc4)nc3N2)cc1.

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

The InChIKey is OPGHFEARSCTOPL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H20ClN5O/c1-16-7-9-17(10-8-16)21-15-22(18-11-13-20(26)14-12-18)31-25(27-21)29-24(30-31)28-23(32)19-5-3-2-4-6-19/h2-15,22H,1H3,(H2,27,28,29,30,32)/t22-/m0/s1.

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

N-[(7S)-7-(4-chlorophenyl)-5-(4-methylphenyl)-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 N-[(7S)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 136721874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).