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

C22H20N4O2S — CID 50804644

IUPAC3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1ccc(C(=O)C(C)Sc2nnc3c(=O)n(-c4ccccc4)ccn23)cc1C
InChIInChI=1S/C22H20N4O2S/c1-14-9-10-17(13-15(14)2)19(27)16(3)29-22-24-23-20-21(28)25(11-12-26(20)22)18-7-5-4-6-8-18/h4-13,16H,1-3H3
InChIKeyDIPBTBAQKHAVSS-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.86
Rot. Bonds5

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

3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 50804644) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID50804644
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCc1ccc(C(=O)C(C)Sc2nnc3c(=O)n(-c4ccccc4)ccn23)cc1C
InChIInChI=1S/C22H20N4O2S/c1-14-9-10-17(13-15(14)2)19(27)16(3)29-22-24-23-20-21(28)25(11-12-26(20)22)18-7-5-4-6-8-18/h4-13,16H,1-3H3
InChIKeyDIPBTBAQKHAVSS-UHFFFAOYSA-N
XLogP3.86
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.86
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-[(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-difluorophenyl)-3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806159
(2R)-1-(3,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7895489
(2S)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dimethylphenyl)propan-1-one
CID 2540984
3-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50804973
(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
(2S)-N-(2,5-dimethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide
CID 95054288
N-(2,5-dimethylphenyl)-2-[(8-oxo-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)sulfanyl]butanamide
CID 50806194
(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 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 50804644) is 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cc1ccc(C(=O)C(C)Sc2nnc3c(=O)n(-c4ccccc4)ccn23)cc1C.
What is the InChIKey of 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is DIPBTBAQKHAVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-14-9-10-17(13-15(14)2)19(27)16(3)29-22-24-23-20-21(28)25(11-12-26(20)22)18-7-5-4-6-8-18/h4-13,16H,1-3H3.
What are the key properties of 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 404.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-7-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 50804644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).