1-[(7R)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

C14H12Cl2N4O — CID 135573972

About 1-[(7R)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[(7R)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135573972) has the molecular formula C14H12Cl2N4O and a molecular weight of 323.18 g/mol. Its IUPAC name is 1-[(7R)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(7R)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135573972
• Molecular Formula: C14H12Cl2N4O
• Molecular Weight: 323.18 g/mol
• Exact Mass: 322.04
• IUPAC Name: 1-[(7R)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C14H12Cl2N4O/c1-7-12(8(2)21)13(20-14(19-7)17-6-18-20)10-4-3-9(15)5-11(10)16/h3-6,13H,1-2H3,(H,17,18,19)/t13-/m0/s1
• InChIKey: RXIMEUOKWLCFEK-ZDUSSCGKSA-N
• XLogP: 3.46
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.18
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(7R)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135573972) is 1-[(7R)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

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

The canonical SMILES for 1-[(7R)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is RXIMEUOKWLCFEK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H12Cl2N4O/c1-7-12(8(2)21)13(20-14(19-7)17-6-18-20)10-4-3-9(15)5-11(10)16/h3-6,13H,1-2H3,(H,17,18,19)/t13-/m0/s1.

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

1-[(7R)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 323.18 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7R)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135573972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).