1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone

C20H20N4O — CID 7369308

About 1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone

1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone (PubChem CID 7369308) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
• PubChem CID: 7369308
• Molecular Formula: C20H20N4O
• Molecular Weight: 332.41 g/mol
• Exact Mass: 332.16
• IUPAC Name: 1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
• SMILES: CC(=O)N1c2ncnn2[C@@H](c2ccccc2)C[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C20H20N4O/c1-14-8-10-17(11-9-14)18-12-19(16-6-4-3-5-7-16)24-20(21-13-22-24)23(18)15(2)25/h3-11,13,18-19H,12H2,1-2H3/t18-,19+/m0/s1
• InChIKey: WTXZKYVIRHHIRX-RBUKOAKNSA-N
• XLogP: 3.67
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	332.41
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?

The IUPAC name of 1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone (CID 7369308) is 1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone.

What is the SMILES notation for 1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?

The canonical SMILES for 1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone is CC(=O)N1c2ncnn2[C@@H](c2ccccc2)C[C@H]1c1ccc(C)cc1.

What is the InChIKey of 1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?

The InChIKey is WTXZKYVIRHHIRX-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H20N4O/c1-14-8-10-17(11-9-14)18-12-19(16-6-4-3-5-7-16)24-20(21-13-22-24)23(18)15(2)25/h3-11,13,18-19H,12H2,1-2H3/t18-,19+/m0/s1.

What are the key properties of 1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?

1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone has a molecular weight of 332.41 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 7369308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).