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

C22H21N5O2S — CID 53141991

IUPACN-[(4-methylphenyl)methyl]-2-[8-(3-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
SMILESCc1ccc(CNC(=O)Cn2nc3c(Sc4cccc(C)c4)nccn3c2=O)cc1
InChIInChI=1S/C22H21N5O2S/c1-15-6-8-17(9-7-15)13-24-19(28)14-27-22(29)26-11-10-23-21(20(26)25-27)30-18-5-3-4-16(2)12-18/h3-12H,13-14H2,1-2H3,(H,24,28)
InChIKeyBOWUCXMDKUKWHW-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.98
Rot. Bonds6

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

N-[(4-methylphenyl)methyl]-2-[8-(3-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide (PubChem CID 53141991) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[8-(3-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[8-(3-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
PubChem CID53141991
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC NameN-[(4-methylphenyl)methyl]-2-[8-(3-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
SMILESCc1ccc(CNC(=O)Cn2nc3c(Sc4cccc(C)c4)nccn3c2=O)cc1
InChIInChI=1S/C22H21N5O2S/c1-15-6-8-17(9-7-15)13-24-19(28)14-27-22(29)26-11-10-23-21(20(26)25-27)30-18-5-3-4-16(2)12-18/h3-12H,13-14H2,1-2H3,(H,24,28)
InChIKeyBOWUCXMDKUKWHW-UHFFFAOYSA-N
XLogP2.98
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-ethylphenyl)methyl]acetamide
CID 51369900
2-[8-(2-ethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 53142057
N-(2,6-dimethylphenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 51364852
2-[8-(3,5-dimethylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 53141910
2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(2-fluorophenyl)acetamide
CID 51364853
N-(2,5-difluorophenyl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 51364860
2-(11,12-dimethyl-5-oxo-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraen-4-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 53074185
N-(1,3-benzodioxol-5-yl)-2-[8-(2,4-dimethylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 51364865
N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
CID 95919544
2-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 95183081
N-[(4-methylphenyl)methyl]-2-(14-oxo-9-thia-11,13,15,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,16-tetraen-15-yl)acetamide
CID 53074276
2-[(3-methylphenyl)methylsulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 47099586

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[8-(3-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[8-(3-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide (CID 53141991) is N-[(4-methylphenyl)methyl]-2-[8-(3-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[8-(3-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[8-(3-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide is Cc1ccc(CNC(=O)Cn2nc3c(Sc4cccc(C)c4)nccn3c2=O)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[8-(3-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
The InChIKey is BOWUCXMDKUKWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-15-6-8-17(9-7-15)13-24-19(28)14-27-22(29)26-11-10-23-21(20(26)25-27)30-18-5-3-4-16(2)12-18/h3-12H,13-14H2,1-2H3,(H,24,28).
What are the key properties of N-[(4-methylphenyl)methyl]-2-[8-(3-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide?
N-[(4-methylphenyl)methyl]-2-[8-(3-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide has a molecular weight of 419.51 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[8-(3-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide is sourced from PubChem (CID 53141991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).