2-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

C22H21N5O5S — CID 95920628

IUPAC2-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc3cc(Sc4ccccc4)ncn3c2=O)cc(OC)c1OC
InChIInChI=1S/C22H21N5O5S/c1-30-16-9-14(10-17(31-2)21(16)32-3)24-19(28)12-27-22(29)26-13-23-20(11-18(26)25-27)33-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,24,28)
InChIKeyJCFUXHUDHWRCGD-UHFFFAOYSA-N
MW467.51 g/mol
LogP2.71
Rot. Bonds8

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

2-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 95920628) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is 2-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID95920628
Molecular FormulaC22H21N5O5S
Molecular Weight467.51 g/mol
Exact Mass467.13
IUPAC Name2-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc3cc(Sc4ccccc4)ncn3c2=O)cc(OC)c1OC
InChIInChI=1S/C22H21N5O5S/c1-30-16-9-14(10-17(31-2)21(16)32-3)24-19(28)12-27-22(29)26-13-23-20(11-18(26)25-27)33-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,24,28)
InChIKeyJCFUXHUDHWRCGD-UHFFFAOYSA-N
XLogP2.71
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[3-oxo-7-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 95920681
3-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)propanoic acid
CID 95916403
N-(3,4-dimethoxyphenyl)-2-(3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)acetamide
CID 53020053
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 122278568
2-(4-oxoquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 7741631
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 26465780
2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 95921785
2-(8-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3,4-dimethoxyphenyl)acetamide
CID 53020197
N-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 50785524
N-(3-ethylphenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 50785563
2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 36658790
N-(3-chloro-4-methoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
CID 50785352

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide (CID 95920628) is 2-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)Cn2nc3cc(Sc4ccccc4)ncn3c2=O)cc(OC)c1OC.
What is the InChIKey of 2-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is JCFUXHUDHWRCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-30-16-9-14(10-17(31-2)21(16)32-3)24-19(28)12-27-22(29)26-13-23-20(11-18(26)25-27)33-15-7-5-4-6-8-15/h4-11,13H,12H2,1-3H3,(H,24,28).
What are the key properties of 2-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide?
2-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 467.51 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-7-phenylsulfanyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 95920628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).