ethyl 8-chloro-7-fluoro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate

C12H9ClFN3O2S — CID 70098988

IUPACethyl 8-chloro-7-fluoro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate
SMILESCCOC(=O)c1nnn2c1CSc1cc(F)c(Cl)cc1-2
InChIInChI=1S/C12H9ClFN3O2S/c1-2-19-12(18)11-9-5-20-10-4-7(14)6(13)3-8(10)17(9)16-15-11/h3-4H,2,5H2,1H3
InChIKeyPVPPYOPCNGJQCE-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.84
Rot. Bonds2

About ethyl 8-chloro-7-fluoro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate

ethyl 8-chloro-7-fluoro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate (PubChem CID 70098988) has the molecular formula C12H9ClFN3O2S and a molecular weight of 313.74 g/mol. Its IUPAC name is ethyl 8-chloro-7-fluoro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-7-fluoro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate
PubChem CID70098988
Molecular FormulaC12H9ClFN3O2S
Molecular Weight313.74 g/mol
Exact Mass313.01
IUPAC Nameethyl 8-chloro-7-fluoro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate
SMILESCCOC(=O)c1nnn2c1CSc1cc(F)c(Cl)cc1-2
InChIInChI=1S/C12H9ClFN3O2S/c1-2-19-12(18)11-9-5-20-10-4-7(14)6(13)3-8(10)17(9)16-15-11/h3-4H,2,5H2,1H3
InChIKeyPVPPYOPCNGJQCE-UHFFFAOYSA-N
XLogP2.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 8-chloro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate
CID 70097731
ethyl 7-fluoro-4H-triazolo[5,1-c][1,4]benzoxazine-3-carboxylate
CID 70097120
ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
CID 71255453
ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
CID 71255710
ethyl 1-(3-chloro-4-fluorophenyl)-5-(thiophene-2-carbonylamino)triazole-4-carboxylate
CID 2810969
ethyl 9-methyl-5-oxo-4,6-dihydrotriazolo[1,5-a][1]benzazepine-3-carboxylate
CID 158238589
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
ethyl 4-chloro-2,3,6-trifluorobenzoate
CID 134643432
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate
CID 155291590
ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836315
ethyl 8-(trifluoromethoxy)-5,6-dihydro-4H-triazolo[1,5-a][1]benzazepine-3-carboxylate
CID 118513296

Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-7-fluoro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate?
The IUPAC name of ethyl 8-chloro-7-fluoro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate (CID 70098988) is ethyl 8-chloro-7-fluoro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-7-fluoro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-7-fluoro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate is CCOC(=O)c1nnn2c1CSc1cc(F)c(Cl)cc1-2.
What is the InChIKey of ethyl 8-chloro-7-fluoro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate?
The InChIKey is PVPPYOPCNGJQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O2S/c1-2-19-12(18)11-9-5-20-10-4-7(14)6(13)3-8(10)17(9)16-15-11/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 8-chloro-7-fluoro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate?
ethyl 8-chloro-7-fluoro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate has a molecular weight of 313.74 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-7-fluoro-4H-triazolo[5,1-c][1,4]benzothiazine-3-carboxylate is sourced from PubChem (CID 70098988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).