ethyl 9-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate

C13H12ClN3O2S — CID 10244861

IUPACethyl 9-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
SMILESCCOC(=O)c1nnc2n1-c1cc(Cl)ccc1SCC2
InChIInChI=1S/C13H12ClN3O2S/c1-2-19-13(18)12-16-15-11-5-6-20-10-4-3-8(14)7-9(10)17(11)12/h3-4,7H,2,5-6H2,1H3
InChIKeyDKFPTUHOJXFEQI-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.75
Rot. Bonds2

About ethyl 9-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate

ethyl 9-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate (PubChem CID 10244861) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is ethyl 9-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate.

Molecular Properties

Compound Nameethyl 9-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
PubChem CID10244861
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Nameethyl 9-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
SMILESCCOC(=O)c1nnc2n1-c1cc(Cl)ccc1SCC2
InChIInChI=1S/C13H12ClN3O2S/c1-2-19-13(18)12-16-15-11-5-6-20-10-4-3-8(14)7-9(10)17(11)12/h3-4,7H,2,5-6H2,1H3
InChIKeyDKFPTUHOJXFEQI-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

Analyze ethyl 9-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate with MolForge

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Related Compounds

CID 10244400
CID 10244400
CID 10383315
CID 10383315
CID 10401909
CID 10401909
CID 10402270
CID 10402270
CID 10446085
CID 10446085
CID 10447244
CID 10447244
CID 10448071
CID 10448071
CID 101617763
CID 101617763
CID 101617768
CID 101617768

Frequently Asked Questions

What is the IUPAC name of ethyl 9-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
The IUPAC name of ethyl 9-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate (CID 10244861) is ethyl 9-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate.
What is the SMILES notation for ethyl 9-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
The canonical SMILES for ethyl 9-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate is CCOC(=O)c1nnc2n1-c1cc(Cl)ccc1SCC2.
What is the InChIKey of ethyl 9-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
The InChIKey is DKFPTUHOJXFEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-2-19-13(18)12-16-15-11-5-6-20-10-4-3-8(14)7-9(10)17(11)12/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 9-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
ethyl 9-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 9-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate is sourced from PubChem (CID 10244861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).