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

C13H13N3O2S — CID 10446085

IUPACethyl 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
SMILESCCOC(=O)c1nnc2n1-c1ccccc1SCC2
InChIInChI=1S/C13H13N3O2S/c1-2-18-13(17)12-15-14-11-7-8-19-10-6-4-3-5-9(10)16(11)12/h3-6H,2,7-8H2,1H3
InChIKeyFJAXMKFMIHVDMA-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.09
Rot. Bonds2

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

ethyl 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate (PubChem CID 10446085) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is ethyl 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
PubChem CID10446085
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Nameethyl 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
SMILESCCOC(=O)c1nnc2n1-c1ccccc1SCC2
InChIInChI=1S/C13H13N3O2S/c1-2-18-13(17)12-15-14-11-7-8-19-10-6-4-3-5-9(10)16(11)12/h3-6H,2,7-8H2,1H3
InChIKeyFJAXMKFMIHVDMA-UHFFFAOYSA-N
XLogP2.09
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,2,4-Triazolo(3,4-d)-1,5-benzothiazepine, 4,5-dihydro-1-methyl-
CID 3066656
1,5-Dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
CID 21782704
Ethyl 5-methyl-4-phenyl-1,2,4-triazole-3-carboxylate
CID 22950966
ethyl 2-(1-methyl-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-4-yl)acetate
CID 102012864
ethyl 4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate
CID 10244400
Ethyl 9-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
CID 10244861
Ethyl 5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
CID 10383315
Ethyl 5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
CID 10401909
ethyl 7-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate
CID 10402270
ethyl 8-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine-1-carboxylate
CID 10447244
Ethyl 8-chloro-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
CID 10448071
ethyl 4H-[1,2,4]triazolo[5,1-c][1,4]benzothiazine-2-carboxylate
CID 12323734

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
The IUPAC name of ethyl 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate (CID 10446085) is ethyl 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate.
What is the SMILES notation for ethyl 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
The canonical SMILES for ethyl 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate is CCOC(=O)c1nnc2n1-c1ccccc1SCC2.
What is the InChIKey of ethyl 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
The InChIKey is FJAXMKFMIHVDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-2-18-13(17)12-15-14-11-7-8-19-10-6-4-3-5-9(10)16(11)12/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
ethyl 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate has a molecular weight of 275.33 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate is sourced from PubChem (CID 10446085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).