7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C20H15FN4O3S — CID 50804748

IUPAC7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOc1cccc(C(=O)CSc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)c1
InChIInChI=1S/C20H15FN4O3S/c1-28-16-7-2-4-13(10-16)17(26)12-29-20-23-22-18-19(27)24(8-9-25(18)20)15-6-3-5-14(21)11-15/h2-11H,12H2,1H3
InChIKeyVSFMGLUZIXTOIU-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.00
Rot. Bonds6

About 7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50804748) has the molecular formula C20H15FN4O3S and a molecular weight of 410.43 g/mol. Its IUPAC name is 7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID50804748
Molecular FormulaC20H15FN4O3S
Molecular Weight410.43 g/mol
Exact Mass410.08
IUPAC Name7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCOc1cccc(C(=O)CSc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)c1
InChIInChI=1S/C20H15FN4O3S/c1-28-16-7-2-4-13(10-16)17(26)12-29-20-23-22-18-19(27)24(8-9-25(18)20)15-6-3-5-14(21)11-15/h2-11H,12H2,1H3
InChIKeyVSFMGLUZIXTOIU-UHFFFAOYSA-N
XLogP3.00
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804774
3-ethylsulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355191
7-(5-chloro-2-methylphenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806236
7-(3-fluorophenyl)-3-(2-methylprop-2-enylsulfanyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355218
3-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804854
7-(3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806230
N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806257
N-[(4-methoxyphenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806288
2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 50806454
N-(4-acetylphenyl)-2-[[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50804625
7-(3-fluorophenyl)-3-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163355243
3-(cyclopropylmethylsulfanyl)-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 155976972

Frequently Asked Questions

What is the IUPAC name of 7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50804748) is 7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is COc1cccc(C(=O)CSc2nnc3c(=O)n(-c4cccc(F)c4)ccn23)c1.
What is the InChIKey of 7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is VSFMGLUZIXTOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O3S/c1-28-16-7-2-4-13(10-16)17(26)12-29-20-23-22-18-19(27)24(8-9-25(18)20)15-6-3-5-14(21)11-15/h2-11H,12H2,1H3.
What are the key properties of 7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 410.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorophenyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50804748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).