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

C26H22ClN5O — CID 136899148

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

N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide (PubChem CID 136899148) has the molecular formula C26H22ClN5O and a molecular weight of 455.95 g/mol. Its IUPAC name is N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
• PubChem CID: 136899148
• Molecular Formula: C26H22ClN5O
• Molecular Weight: 455.95 g/mol
• Exact Mass: 455.15
• IUPAC Name: N-[(7S)-7-(4-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@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2
• InChI: InChI=1S/C26H22ClN5O/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/h1-10,12-15,17,23H,11,16H2,(H2,28,29,30,31,33)/t23-/m0/s1
• InChIKey: WRQRQBXEEMXDOV-QHCPKHFHSA-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-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide?

The IUPAC name of N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide (CID 136899148) is N-[(7S)-7-(4-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-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide?

The canonical SMILES for N-[(7S)-7-(4-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@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2.

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

The InChIKey is WRQRQBXEEMXDOV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H22ClN5O/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/h1-10,12-15,17,23H,11,16H2,(H2,28,29,30,31,33)/t23-/m0/s1.

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

N-[(7S)-7-(4-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-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 136899148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).