ethyl 4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate

C12H11N3O2S — CID 10244400

IUPACethyl 4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate
SMILESCCOC(=O)c1nnc2n1-c1ccccc1SC2
InChIInChI=1S/C12H11N3O2S/c1-2-17-12(16)11-14-13-10-7-18-9-6-4-3-5-8(9)15(10)11/h3-6H,2,7H2,1H3
InChIKeyKSPRGENYFAZZEN-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.05
Rot. Bonds2

About ethyl 4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate

ethyl 4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate (PubChem CID 10244400) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is ethyl 4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate
PubChem CID10244400
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Nameethyl 4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate
SMILESCCOC(=O)c1nnc2n1-c1ccccc1SC2
InChIInChI=1S/C12H11N3O2S/c1-2-17-12(16)11-14-13-10-7-18-9-6-4-3-5-8(9)15(10)11/h3-6H,2,7H2,1H3
InChIKeyKSPRGENYFAZZEN-UHFFFAOYSA-N
XLogP2.05
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate?
The IUPAC name of ethyl 4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate (CID 10244400) is ethyl 4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate.
What is the SMILES notation for ethyl 4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate?
The canonical SMILES for ethyl 4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate is CCOC(=O)c1nnc2n1-c1ccccc1SC2.
What is the InChIKey of ethyl 4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate?
The InChIKey is KSPRGENYFAZZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-2-17-12(16)11-14-13-10-7-18-9-6-4-3-5-8(9)15(10)11/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate?
ethyl 4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate has a molecular weight of 261.31 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate is sourced from PubChem (CID 10244400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).