3-methyl-1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one

C23H26N4O — CID 7369333

About 3-methyl-1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one

3-methyl-1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one (PubChem CID 7369333) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-methyl-1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
• PubChem CID: 7369333
• Molecular Formula: C23H26N4O
• Molecular Weight: 374.49 g/mol
• Exact Mass: 374.21
• IUPAC Name: 3-methyl-1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
• SMILES: Cc1ccc([C@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)CC(C)C)cc1
• InChI: InChI=1S/C23H26N4O/c1-16(2)13-22(28)26-20(19-11-9-17(3)10-12-19)14-21(18-7-5-4-6-8-18)27-23(26)24-15-25-27/h4-12,15-16,20-21H,13-14H2,1-3H3/t20-,21-/m1/s1
• InChIKey: OZBTWSPMJCCPTK-NHCUHLMSSA-N
• XLogP: 4.70
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.49
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one?

The IUPAC name of 3-methyl-1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one (CID 7369333) is 3-methyl-1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one.

What is the SMILES notation for 3-methyl-1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one?

The canonical SMILES for 3-methyl-1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one is Cc1ccc([C@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)CC(C)C)cc1.

What is the InChIKey of 3-methyl-1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one?

The InChIKey is OZBTWSPMJCCPTK-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H26N4O/c1-16(2)13-22(28)26-20(19-11-9-17(3)10-12-19)14-21(18-7-5-4-6-8-18)27-23(26)24-15-25-27/h4-12,15-16,20-21H,13-14H2,1-3H3/t20-,21-/m1/s1.

What are the key properties of 3-methyl-1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one?

3-methyl-1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one has a molecular weight of 374.49 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one is sourced from PubChem (CID 7369333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).