methyl 4-methyl-3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate

C17H16N4O3S — CID 7558318

IUPACmethyl 4-methyl-3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2nnc3ccccn23)c1
InChIInChI=1S/C17H16N4O3S/c1-11-6-7-12(16(23)24-2)9-13(11)18-15(22)10-25-17-20-19-14-5-3-4-8-21(14)17/h3-9H,10H2,1-2H3,(H,18,22)
InChIKeyXJBLFTKGKDLEFB-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.56
Rot. Bonds5

About methyl 4-methyl-3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate

methyl 4-methyl-3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate (PubChem CID 7558318) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is methyl 4-methyl-3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate
PubChem CID7558318
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Namemethyl 4-methyl-3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CSc2nnc3ccccn23)c1
InChIInChI=1S/C17H16N4O3S/c1-11-6-7-12(16(23)24-2)9-13(11)18-15(22)10-25-17-20-19-14-5-3-4-8-21(14)17/h3-9H,10H2,1-2H3,(H,18,22)
InChIKeyXJBLFTKGKDLEFB-UHFFFAOYSA-N
XLogP2.56
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate (CID 7558318) is methyl 4-methyl-3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)CSc2nnc3ccccn23)c1.
What is the InChIKey of methyl 4-methyl-3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate?
The InChIKey is XJBLFTKGKDLEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-11-6-7-12(16(23)24-2)9-13(11)18-15(22)10-25-17-20-19-14-5-3-4-8-21(14)17/h3-9H,10H2,1-2H3,(H,18,22).
What are the key properties of methyl 4-methyl-3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate?
methyl 4-methyl-3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate has a molecular weight of 356.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 7558318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).