ethyl 8-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate

C13H12ClN3O2S — CID 10448071

IUPACethyl 8-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
SMILESCCOC(=O)c1nnc2n1-c1ccc(Cl)cc1SCC2
InChIInChI=1S/C13H12ClN3O2S/c1-2-19-13(18)12-16-15-11-5-6-20-10-7-8(14)3-4-9(10)17(11)12/h3-4,7H,2,5-6H2,1H3
InChIKeyBOUGPYMHLIJXAR-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.75
Rot. Bonds2

About ethyl 8-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate

ethyl 8-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate (PubChem CID 10448071) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is ethyl 8-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
PubChem CID10448071
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Nameethyl 8-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
SMILESCCOC(=O)c1nnc2n1-c1ccc(Cl)cc1SCC2
InChIInChI=1S/C13H12ClN3O2S/c1-2-19-13(18)12-16-15-11-5-6-20-10-7-8(14)3-4-9(10)17(11)12/h3-4,7H,2,5-6H2,1H3
InChIKeyBOUGPYMHLIJXAR-UHFFFAOYSA-N
XLogP2.75
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
The IUPAC name of ethyl 8-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate (CID 10448071) is ethyl 8-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate.
What is the SMILES notation for ethyl 8-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
The canonical SMILES for ethyl 8-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate is CCOC(=O)c1nnc2n1-c1ccc(Cl)cc1SCC2.
What is the InChIKey of ethyl 8-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
The InChIKey is BOUGPYMHLIJXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-2-19-13(18)12-16-15-11-5-6-20-10-7-8(14)3-4-9(10)17(11)12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 8-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
ethyl 8-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate has a molecular weight of 309.78 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate is sourced from PubChem (CID 10448071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).