1-(4-ethylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one

C19H22N4OS — CID 55737554

About 1-(4-ethylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one

1-(4-ethylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one (PubChem CID 55737554) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(4-ethylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one
• PubChem CID: 55737554
• Molecular Formula: C19H22N4OS
• Molecular Weight: 354.48 g/mol
• Exact Mass: 354.15
• IUPAC Name: 1-(4-ethylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one
• SMILES: CCc1ccc(C(=O)C(C)Sc2nc3nc(C)c(C)c(C)n3n2)cc1
• InChI: InChI=1S/C19H22N4OS/c1-6-15-7-9-16(10-8-15)17(24)14(5)25-19-21-18-20-12(3)11(2)13(4)23(18)22-19/h7-10,14H,6H2,1-5H3
• InChIKey: XTXXMFWAWZZRHV-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 60.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.48
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one?

The IUPAC name of 1-(4-ethylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one (CID 55737554) is 1-(4-ethylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one.

What is the SMILES notation for 1-(4-ethylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one?

The canonical SMILES for 1-(4-ethylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one is CCc1ccc(C(=O)C(C)Sc2nc3nc(C)c(C)c(C)n3n2)cc1.

What is the InChIKey of 1-(4-ethylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one?

The InChIKey is XTXXMFWAWZZRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-6-15-7-9-16(10-8-15)17(24)14(5)25-19-21-18-20-12(3)11(2)13(4)23(18)22-19/h7-10,14H,6H2,1-5H3.

What are the key properties of 1-(4-ethylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one?

1-(4-ethylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one has a molecular weight of 354.48 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethylphenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 55737554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).