1-(4-fluorophenyl)ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

C18H19FN4O2S — CID 18292120

About 1-(4-fluorophenyl)ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

1-(4-fluorophenyl)ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 18292120) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
• PubChem CID: 18292120
• Molecular Formula: C18H19FN4O2S
• Molecular Weight: 374.44 g/mol
• Exact Mass: 374.12
• IUPAC Name: 1-(4-fluorophenyl)ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
• SMILES: CSc1nc2nc(C)c(CC(=O)OC(C)c3ccc(F)cc3)c(C)n2n1
• InChI: InChI=1S/C18H19FN4O2S/c1-10-15(11(2)23-17(20-10)21-18(22-23)26-4)9-16(24)25-12(3)13-5-7-14(19)8-6-13/h5-8,12H,9H2,1-4H3
• InChIKey: VKAPYLXWYFYKEQ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 69.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.44
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?

The IUPAC name of 1-(4-fluorophenyl)ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (CID 18292120) is 1-(4-fluorophenyl)ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

What is the SMILES notation for 1-(4-fluorophenyl)ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?

The canonical SMILES for 1-(4-fluorophenyl)ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is CSc1nc2nc(C)c(CC(=O)OC(C)c3ccc(F)cc3)c(C)n2n1.

What is the InChIKey of 1-(4-fluorophenyl)ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?

The InChIKey is VKAPYLXWYFYKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c1-10-15(11(2)23-17(20-10)21-18(22-23)26-4)9-16(24)25-12(3)13-5-7-14(19)8-6-13/h5-8,12H,9H2,1-4H3.

What are the key properties of 1-(4-fluorophenyl)ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?

1-(4-fluorophenyl)ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 374.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)ethyl 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 18292120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).