2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

C23H23N5O2S — CID 50806503

IUPAC2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nnc3c(=O)n(-c4ccc(C)c(C)c4)ccn23)cc1
InChIInChI=1S/C23H23N5O2S/c1-15-4-7-18(8-5-15)13-24-20(29)14-31-23-26-25-21-22(30)27(10-11-28(21)23)19-9-6-16(2)17(3)12-19/h4-12H,13-14H2,1-3H3,(H,24,29)
InChIKeyXCKINLKJIDCHGZ-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.21
Rot. Bonds6

About 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 50806503) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID50806503
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nnc3c(=O)n(-c4ccc(C)c(C)c4)ccn23)cc1
InChIInChI=1S/C23H23N5O2S/c1-15-4-7-18(8-5-15)13-24-20(29)14-31-23-26-25-21-22(30)27(10-11-28(21)23)19-9-6-16(2)17(3)12-19/h4-12H,13-14H2,1-3H3,(H,24,29)
InChIKeyXCKINLKJIDCHGZ-UHFFFAOYSA-N
XLogP3.21
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 50806394
N-[(4-methoxyphenyl)methyl]-2-[[7-(3-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50806288
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-prop-2-ynylsulfanyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 163358424
7-(3,4-dimethylphenyl)-3-[(4-ethenylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 50806282
N-[(4-methoxyphenyl)methyl]-2-[[7-(2-methoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50804904
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
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 18161956
N-[(2,3-dimethoxyphenyl)methyl]-2-[[7-(4-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]acetamide
CID 50804670
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

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (CID 50806503) is 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CSc2nnc3c(=O)n(-c4ccc(C)c(C)c4)ccn23)cc1.
What is the InChIKey of 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is XCKINLKJIDCHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-15-4-7-18(8-5-15)13-24-20(29)14-31-23-26-25-21-22(30)27(10-11-28(21)23)19-9-6-16(2)17(3)12-19/h4-12H,13-14H2,1-3H3,(H,24,29).
What are the key properties of 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 433.54 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3,4-dimethylphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 50806503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).