2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide

C21H19N5O2S — CID 53156568

IUPAC2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2nc3cc(C)nc(-c4ccccc4)n3c2=O)c1
InChIInChI=1S/C21H19N5O2S/c1-14-11-18-24-25(13-19(27)23-16-9-6-10-17(12-16)29-2)21(28)26(18)20(22-14)15-7-4-3-5-8-15/h3-12H,13H2,1-2H3,(H,23,27)
InChIKeyTVSLJHWXOXUWRL-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.23
Rot. Bonds5

About 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide

2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 53156568) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide
PubChem CID53156568
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide
SMILESCSc1cccc(NC(=O)Cn2nc3cc(C)nc(-c4ccccc4)n3c2=O)c1
InChIInChI=1S/C21H19N5O2S/c1-14-11-18-24-25(13-19(27)23-16-9-6-10-17(12-16)29-2)21(28)26(18)20(22-14)15-7-4-3-5-8-15/h3-12H,13H2,1-2H3,(H,23,27)
InChIKeyTVSLJHWXOXUWRL-UHFFFAOYSA-N
XLogP3.23
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methoxyphenyl)-2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)acetamide
CID 53156563
2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 53156630
2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylphenyl)acetamide
CID 50927038
2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-phenylacetamide
CID 53201254
2-[5-(4-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 53156606
2-(5-chloro-4-methyl-6-oxo-2-phenylpyrimidin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 71802634
2-(4-methyl-1-oxophthalazin-2-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 51208453
N-(4-acetamidophenyl)-2-[7-(methoxymethyl)-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53156670
N-(3,5-dichlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 50927002
N-(3-chloro-2-methylphenyl)-2-[5-(3-chlorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53156653
2-(5-methyl-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 50847281
N-(3-methylsulfanylphenyl)-2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)acetamide
CID 52901306

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide (CID 53156568) is 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide is CSc1cccc(NC(=O)Cn2nc3cc(C)nc(-c4ccccc4)n3c2=O)c1.
What is the InChIKey of 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is TVSLJHWXOXUWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-14-11-18-24-25(13-19(27)23-16-9-6-10-17(12-16)29-2)21(28)26(18)20(22-14)15-7-4-3-5-8-15/h3-12H,13H2,1-2H3,(H,23,27).
What are the key properties of 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide?
2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 405.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 53156568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).