ethyl 7-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate

C12H10ClN3O2S — CID 10402270

IUPACethyl 7-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate
SMILESCCOC(=O)c1nnc2n1-c1ccc(Cl)cc1SC2
InChIInChI=1S/C12H10ClN3O2S/c1-2-18-12(17)11-15-14-10-6-19-9-5-7(13)3-4-8(9)16(10)11/h3-5H,2,6H2,1H3
InChIKeyFJXAKKGQEJPCFN-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.70
Rot. Bonds2

About ethyl 7-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate

ethyl 7-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate (PubChem CID 10402270) has the molecular formula C12H10ClN3O2S and a molecular weight of 295.75 g/mol. Its IUPAC name is ethyl 7-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate
PubChem CID10402270
Molecular FormulaC12H10ClN3O2S
Molecular Weight295.75 g/mol
Exact Mass295.02
IUPAC Nameethyl 7-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate
SMILESCCOC(=O)c1nnc2n1-c1ccc(Cl)cc1SC2
InChIInChI=1S/C12H10ClN3O2S/c1-2-18-12(17)11-15-14-10-6-19-9-5-7(13)3-4-8(9)16(10)11/h3-5H,2,6H2,1H3
InChIKeyFJXAKKGQEJPCFN-UHFFFAOYSA-N
XLogP2.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate?
The IUPAC name of ethyl 7-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate (CID 10402270) is ethyl 7-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate.
What is the SMILES notation for ethyl 7-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate?
The canonical SMILES for ethyl 7-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate is CCOC(=O)c1nnc2n1-c1ccc(Cl)cc1SC2.
What is the InChIKey of ethyl 7-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate?
The InChIKey is FJXAKKGQEJPCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S/c1-2-18-12(17)11-15-14-10-6-19-9-5-7(13)3-4-8(9)16(10)11/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 7-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate?
ethyl 7-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate has a molecular weight of 295.75 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate is sourced from PubChem (CID 10402270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).