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

C21H21ClN4O — CID 7370377

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

1-[(5S,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one (PubChem CID 7370377) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 1-[(5S,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one.

Molecular Properties

• Compound Name: 1-[(5S,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
• PubChem CID: 7370377
• Molecular Formula: C21H21ClN4O
• Molecular Weight: 380.88 g/mol
• Exact Mass: 380.14
• IUPAC Name: 1-[(5S,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
• SMILES: CCCC(=O)N1c2ncnn2[C@@H](c2ccc(Cl)cc2)C[C@H]1c1ccccc1
• InChI: InChI=1S/C21H21ClN4O/c1-2-6-20(27)25-18(15-7-4-3-5-8-15)13-19(26-21(25)23-14-24-26)16-9-11-17(22)12-10-16/h3-5,7-12,14,18-19H,2,6,13H2,1H3/t18-,19+/m0/s1
• InChIKey: ROJUQYRBGAWEOD-RBUKOAKNSA-N
• XLogP: 4.80
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.88
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(5S,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one (CID 7370377) is 1-[(5S,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one.

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

The canonical SMILES for 1-[(5S,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one is CCCC(=O)N1c2ncnn2[C@@H](c2ccc(Cl)cc2)C[C@H]1c1ccccc1.

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

The InChIKey is ROJUQYRBGAWEOD-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-2-6-20(27)25-18(15-7-4-3-5-8-15)13-19(26-21(25)23-14-24-26)16-9-11-17(22)12-10-16/h3-5,7-12,14,18-19H,2,6,13H2,1H3/t18-,19+/m0/s1.

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

1-[(5S,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one has a molecular weight of 380.88 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S,7R)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one is sourced from PubChem (CID 7370377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).