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

C22H19FN4O2S — CID 95054279

IUPAC3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1ccc(C(=O)[C@H](C)Sc2nnc3c(=O)n(-c4ccc(F)cc4)ccn23)cc1C
InChIInChI=1S/C22H19FN4O2S/c1-13-4-5-16(12-14(13)2)19(28)15(3)30-22-25-24-20-21(29)26(10-11-27(20)22)18-8-6-17(23)7-9-18/h4-12,15H,1-3H3/t15-/m0/s1
InChIKeyXHXMPNQUDGLFLD-HNNXBMFYSA-N
MW422.49 g/mol
LogP4.00
Rot. Bonds5

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

3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 95054279) has the molecular formula C22H19FN4O2S and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID95054279
Molecular FormulaC22H19FN4O2S
Molecular Weight422.49 g/mol
Exact Mass422.12
IUPAC Name3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1ccc(C(=O)[C@H](C)Sc2nnc3c(=O)n(-c4ccc(F)cc4)ccn23)cc1C
InChIInChI=1S/C22H19FN4O2S/c1-13-4-5-16(12-14(13)2)19(28)15(3)30-22-25-24-20-21(29)26(10-11-27(20)22)18-8-6-17(23)7-9-18/h4-12,15H,1-3H3/t15-/m0/s1
InChIKeyXHXMPNQUDGLFLD-HNNXBMFYSA-N
XLogP4.00
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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
(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
1-(3,4-dimethylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 17442090
(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
(2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895489
7-(4-bromophenyl)-3-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806268

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 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) is 3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1ccc(C(=O)[C@H](C)Sc2nnc3c(=O)n(-c4ccc(F)cc4)ccn23)cc1C.
What is the InChIKey of 3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is XHXMPNQUDGLFLD-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19FN4O2S/c1-13-4-5-16(12-14(13)2)19(28)15(3)30-22-25-24-20-21(29)26(10-11-27(20)22)18-8-6-17(23)7-9-18/h4-12,15H,1-3H3/t15-/m0/s1.
What are the key properties of 3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 422.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 95054279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).