ethyl 2-(1-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-4-yl)acetate

C14H15N3O2S — CID 102012864

IUPACethyl 2-(1-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-4-yl)acetate
SMILESCCOC(=O)CC1Sc2ccccc2-n2c(C)nnc21
InChIInChI=1S/C14H15N3O2S/c1-3-19-13(18)8-12-14-16-15-9(2)17(14)10-6-4-5-7-11(10)20-12/h4-7,12H,3,8H2,1-2H3
InChIKeyUAHCACMADMGHNS-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.68
Rot. Bonds3

About ethyl 2-(1-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-4-yl)acetate

ethyl 2-(1-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-4-yl)acetate (PubChem CID 102012864) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is ethyl 2-(1-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-4-yl)acetate
PubChem CID102012864
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Nameethyl 2-(1-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-4-yl)acetate
SMILESCCOC(=O)CC1Sc2ccccc2-n2c(C)nnc21
InChIInChI=1S/C14H15N3O2S/c1-3-19-13(18)8-12-14-16-15-9(2)17(14)10-6-4-5-7-11(10)20-12/h4-7,12H,3,8H2,1-2H3
InChIKeyUAHCACMADMGHNS-UHFFFAOYSA-N
XLogP2.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-4-yl)acetate?
The IUPAC name of ethyl 2-(1-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-4-yl)acetate (CID 102012864) is ethyl 2-(1-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(1-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-4-yl)acetate?
The canonical SMILES for ethyl 2-(1-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-4-yl)acetate is CCOC(=O)CC1Sc2ccccc2-n2c(C)nnc21.
What is the InChIKey of ethyl 2-(1-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-4-yl)acetate?
The InChIKey is UAHCACMADMGHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-3-19-13(18)8-12-14-16-15-9(2)17(14)10-6-4-5-7-11(10)20-12/h4-7,12H,3,8H2,1-2H3.
What are the key properties of ethyl 2-(1-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-4-yl)acetate?
ethyl 2-(1-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-4-yl)acetate has a molecular weight of 289.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-4-yl)acetate is sourced from PubChem (CID 102012864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).