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

C22H22N4O2 — CID 135825785

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

1-[5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 135825785) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-[5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 135825785
• Molecular Formula: C22H22N4O2
• Molecular Weight: 374.44 g/mol
• Exact Mass: 374.17
• IUPAC Name: 1-[5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCCc2ccccc2)cc1
• InChI: InChI=1S/C22H22N4O2/c1-15-20(16(2)27)21(26-22(25-15)23-14-24-26)18-8-10-19(11-9-18)28-13-12-17-6-4-3-5-7-17/h3-11,14,21H,12-13H2,1-2H3,(H,23,24,25)
• InChIKey: ODZVIUKSSUSMEW-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.44
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 135825785) is 1-[5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone.

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

The canonical SMILES for 1-[5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCCc2ccccc2)cc1.

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

The InChIKey is ODZVIUKSSUSMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-15-20(16(2)27)21(26-22(25-15)23-14-24-26)18-8-10-19(11-9-18)28-13-12-17-6-4-3-5-7-17/h3-11,14,21H,12-13H2,1-2H3,(H,23,24,25).

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

1-[5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 374.44 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 135825785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).