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

C19H17N3O2S — CID 10383315

IUPACethyl 5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
SMILESCCOC(=O)c1nnc2n1-c1ccccc1SC(c1ccccc1)C2
InChIInChI=1S/C19H17N3O2S/c1-2-24-19(23)18-21-20-17-12-16(13-8-4-3-5-9-13)25-15-11-7-6-10-14(15)22(17)18/h3-11,16H,2,12H2,1H3
InChIKeyXIPSSBJBMLLBSY-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.83
Rot. Bonds3

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

ethyl 5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate (PubChem CID 10383315) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is ethyl 5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
PubChem CID10383315
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Nameethyl 5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
SMILESCCOC(=O)c1nnc2n1-c1ccccc1SC(c1ccccc1)C2
InChIInChI=1S/C19H17N3O2S/c1-2-24-19(23)18-21-20-17-12-16(13-8-4-3-5-9-13)25-15-11-7-6-10-14(15)22(17)18/h3-11,16H,2,12H2,1H3
InChIKeyXIPSSBJBMLLBSY-UHFFFAOYSA-N
XLogP3.83
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
The IUPAC name of ethyl 5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate (CID 10383315) is ethyl 5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
The canonical SMILES for ethyl 5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate is CCOC(=O)c1nnc2n1-c1ccccc1SC(c1ccccc1)C2.
What is the InChIKey of ethyl 5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
The InChIKey is XIPSSBJBMLLBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-2-24-19(23)18-21-20-17-12-16(13-8-4-3-5-9-13)25-15-11-7-6-10-14(15)22(17)18/h3-11,16H,2,12H2,1H3.
What are the key properties of ethyl 5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
ethyl 5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate is sourced from PubChem (CID 10383315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).