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

C26H22ClN5O — CID 135970559

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

N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide (PubChem CID 135970559) has the molecular formula C26H22ClN5O and a molecular weight of 455.95 g/mol. Its IUPAC name is N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
• PubChem CID: 135970559
• Molecular Formula: C26H22ClN5O
• Molecular Weight: 455.95 g/mol
• Exact Mass: 455.15
• IUPAC Name: N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
• SMILES: O=C(CCc1ccccc1)Nc1nc2n(n1)C(c1ccccc1Cl)C=C(c1ccccc1)N2
• InChI: InChI=1S/C26H22ClN5O/c27-21-14-8-7-13-20(21)23-17-22(19-11-5-2-6-12-19)28-26-30-25(31-32(23)26)29-24(33)16-15-18-9-3-1-4-10-18/h1-14,17,23H,15-16H2,(H2,28,29,30,31,33)
• InChIKey: ARMUQLDJYDQYIH-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.95
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide (CID 135970559) is N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide.

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

The canonical SMILES for N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1nc2n(n1)C(c1ccccc1Cl)C=C(c1ccccc1)N2.

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

The InChIKey is ARMUQLDJYDQYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O/c27-21-14-8-7-13-20(21)23-17-22(19-11-5-2-6-12-19)28-26-30-25(31-32(23)26)29-24(33)16-15-18-9-3-1-4-10-18/h1-14,17,23H,15-16H2,(H2,28,29,30,31,33).

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

N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide has a molecular weight of 455.95 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(2-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 135970559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).