ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

C21H25FN6O4S — CID 46098408

About ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 46098408) has the molecular formula C21H25FN6O4S and a molecular weight of 476.53 g/mol. Its IUPAC name is ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
• PubChem CID: 46098408
• Molecular Formula: C21H25FN6O4S
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.16
• IUPAC Name: ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
• SMILES: CCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
• InChI: InChI=1S/C21H25FN6O4S/c1-3-32-19(29)9-8-18-15(2)25-21-23-14-24-28(21)20(18)26-10-12-27(13-11-26)33(30,31)17-6-4-16(22)5-7-17/h4-7,14H,3,8-13H2,1-2H3
• InChIKey: ZGYJWMISYYYEGB-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 110.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

The IUPAC name of ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 46098408) is ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

What is the SMILES notation for ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

The canonical SMILES for ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is CCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.

What is the InChIKey of ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

The InChIKey is ZGYJWMISYYYEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O4S/c1-3-32-19(29)9-8-18-15(2)25-21-23-14-24-28(21)20(18)26-10-12-27(13-11-26)33(30,31)17-6-4-16(22)5-7-17/h4-7,14H,3,8-13H2,1-2H3.

What are the key properties of ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 476.53 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[7-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 46098408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).