7-(3,4-difluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C22H15F2N5O3S — CID 50806214

About 7-(3,4-difluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(3,4-difluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50806214) has the molecular formula C22H15F2N5O3S and a molecular weight of 467.46 g/mol. Its IUPAC name is 7-(3,4-difluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

• Compound Name: 7-(3,4-difluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• PubChem CID: 50806214
• Molecular Formula: C22H15F2N5O3S
• Molecular Weight: 467.46 g/mol
• Exact Mass: 467.09
• IUPAC Name: 7-(3,4-difluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
• SMILES: COc1ccc2[nH]cc(C(=O)CSc3nnc4c(=O)n(-c5ccc(F)c(F)c5)ccn34)c2c1
• InChI: InChI=1S/C22H15F2N5O3S/c1-32-13-3-5-18-14(9-13)15(10-25-18)19(30)11-33-22-27-26-20-21(31)28(6-7-29(20)22)12-2-4-16(23)17(24)8-12/h2-10,25H,11H2,1H3
• InChIKey: PFAHSEOBFLXQEP-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.46
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The IUPAC name of 7-(3,4-difluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50806214) is 7-(3,4-difluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

What is the SMILES notation for 7-(3,4-difluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The canonical SMILES for 7-(3,4-difluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is COc1ccc2[nH]cc(C(=O)CSc3nnc4c(=O)n(-c5ccc(F)c(F)c5)ccn34)c2c1.

What is the InChIKey of 7-(3,4-difluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

The InChIKey is PFAHSEOBFLXQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N5O3S/c1-32-13-3-5-18-14(9-13)15(10-25-18)19(30)11-33-22-27-26-20-21(31)28(6-7-29(20)22)12-2-4-16(23)17(24)8-12/h2-10,25H,11H2,1H3.

What are the key properties of 7-(3,4-difluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?

7-(3,4-difluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 467.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-difluorophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50806214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).