7-(3,4-difluorophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C22H18F2N4O2S — CID 50806159

IUPAC7-(3,4-difluorophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1ccc(C(=O)C(C)Sc2nnc3c(=O)n(-c4ccc(F)c(F)c4)ccn23)cc1C
InChIInChI=1S/C22H18F2N4O2S/c1-12-4-5-15(10-13(12)2)19(29)14(3)31-22-26-25-20-21(30)27(8-9-28(20)22)16-6-7-17(23)18(24)11-16/h4-11,14H,1-3H3
InChIKeyZTYQTEZAEDOQQT-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.14
Rot. Bonds5

About 7-(3,4-difluorophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one

7-(3,4-difluorophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50806159) has the molecular formula C22H18F2N4O2S and a molecular weight of 440.48 g/mol. Its IUPAC name is 7-(3,4-difluorophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-(3,4-difluorophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID50806159
Molecular FormulaC22H18F2N4O2S
Molecular Weight440.48 g/mol
Exact Mass440.11
IUPAC Name7-(3,4-difluorophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1ccc(C(=O)C(C)Sc2nnc3c(=O)n(-c4ccc(F)c(F)c4)ccn23)cc1C
InChIInChI=1S/C22H18F2N4O2S/c1-12-4-5-15(10-13(12)2)19(29)14(3)31-22-26-25-20-21(30)27(8-9-28(20)22)16-6-7-17(23)18(24)11-16/h4-11,14H,1-3H3
InChIKeyZTYQTEZAEDOQQT-UHFFFAOYSA-N
XLogP4.14
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 95054279
7-(4-bromophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806267
3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804644
3-[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 95054276
(2R)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 94083148
(2S)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 94083147
2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 50806394
(2R)-1-(3,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
CID 2465010
3-[(4-chlorophenyl)methylsulfanyl]-7-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806224
7-(3,4-dimethylphenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806478
1-(3,4-difluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4814043
(2S)-2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 95054308

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluorophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-(3,4-difluorophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50806159) is 7-(3,4-difluorophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-(3,4-difluorophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-(3,4-difluorophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1ccc(C(=O)C(C)Sc2nnc3c(=O)n(-c4ccc(F)c(F)c4)ccn23)cc1C.
What is the InChIKey of 7-(3,4-difluorophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is ZTYQTEZAEDOQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O2S/c1-12-4-5-15(10-13(12)2)19(29)14(3)31-22-26-25-20-21(30)27(8-9-28(20)22)16-6-7-17(23)18(24)11-16/h4-11,14H,1-3H3.
What are the key properties of 7-(3,4-difluorophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-(3,4-difluorophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 440.48 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-difluorophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50806159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).