7-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

C22H19N5O4S2 — CID 27373856

IUPAC7-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCOc1cccc(-c2nc(CSc3n[nH]c(=O)c4cc(-c5cccs5)nn34)c(C)o2)c1OC
InChIInChI=1S/C22H19N5O4S2/c1-12-15(23-21(31-12)13-6-4-7-17(29-2)19(13)30-3)11-33-22-25-24-20(28)16-10-14(26-27(16)22)18-8-5-9-32-18/h4-10H,11H2,1-3H3,(H,24,28)
InChIKeyLWSLHUUVRCJPIP-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.42
Rot. Bonds7

About 7-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one

7-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (PubChem CID 27373856) has the molecular formula C22H19N5O4S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 7-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
PubChem CID27373856
Molecular FormulaC22H19N5O4S2
Molecular Weight481.56 g/mol
Exact Mass481.09
IUPAC Name7-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one
SMILESCOc1cccc(-c2nc(CSc3n[nH]c(=O)c4cc(-c5cccs5)nn34)c(C)o2)c1OC
InChIInChI=1S/C22H19N5O4S2/c1-12-15(23-21(31-12)13-6-4-7-17(29-2)19(13)30-3)11-33-22-25-24-20(28)16-10-14(26-27(16)22)18-8-5-9-32-18/h4-10H,11H2,1-3H3,(H,24,28)
InChIKeyLWSLHUUVRCJPIP-UHFFFAOYSA-N
XLogP4.42
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The IUPAC name of 7-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one (CID 27373856) is 7-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one.
What is the SMILES notation for 7-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The canonical SMILES for 7-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is COc1cccc(-c2nc(CSc3n[nH]c(=O)c4cc(-c5cccs5)nn34)c(C)o2)c1OC.
What is the InChIKey of 7-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
The InChIKey is LWSLHUUVRCJPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4S2/c1-12-15(23-21(31-12)13-6-4-7-17(29-2)19(13)30-3)11-33-22-25-24-20(28)16-10-14(26-27(16)22)18-8-5-9-32-18/h4-10H,11H2,1-3H3,(H,24,28).
What are the key properties of 7-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one?
7-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one has a molecular weight of 481.56 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-2-thiophen-2-yl-5H-pyrazolo[1,5-d][1,2,4]triazin-4-one is sourced from PubChem (CID 27373856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).