2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone

C18H20N4OS — CID 4821294

About 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone (PubChem CID 4821294) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone
• PubChem CID: 4821294
• Molecular Formula: C18H20N4OS
• Molecular Weight: 340.45 g/mol
• Exact Mass: 340.14
• IUPAC Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone
• SMILES: CCCc1ccc(C(=O)CSc2nc3nc(C)cc(C)n3n2)cc1
• InChI: InChI=1S/C18H20N4OS/c1-4-5-14-6-8-15(9-7-14)16(23)11-24-18-20-17-19-12(2)10-13(3)22(17)21-18/h6-10H,4-5,11H2,1-3H3
• InChIKey: XEDNQEHYVOOTQL-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 60.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.45
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone?

The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone (CID 4821294) is 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone.

What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone?

The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone is CCCc1ccc(C(=O)CSc2nc3nc(C)cc(C)n3n2)cc1.

What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone?

The InChIKey is XEDNQEHYVOOTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-4-5-14-6-8-15(9-7-14)16(23)11-24-18-20-17-19-12(2)10-13(3)22(17)21-18/h6-10H,4-5,11H2,1-3H3.

What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone?

2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone has a molecular weight of 340.45 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-propylphenyl)ethanone is sourced from PubChem (CID 4821294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).