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

C14H15N3O2S — CID 10401909

IUPACethyl 5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
SMILESCCOC(=O)c1nnc2n1-c1ccccc1SC(C)C2
InChIInChI=1S/C14H15N3O2S/c1-3-19-14(18)13-16-15-12-8-9(2)20-11-7-5-4-6-10(11)17(12)13/h4-7,9H,3,8H2,1-2H3
InChIKeyKBEFKLYPXRNBIC-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.48
Rot. Bonds2

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

ethyl 5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate (PubChem CID 10401909) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is ethyl 5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
PubChem CID10401909
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Nameethyl 5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate
SMILESCCOC(=O)c1nnc2n1-c1ccccc1SC(C)C2
InChIInChI=1S/C14H15N3O2S/c1-3-19-14(18)13-16-15-12-8-9(2)20-11-7-5-4-6-10(11)17(12)13/h4-7,9H,3,8H2,1-2H3
InChIKeyKBEFKLYPXRNBIC-UHFFFAOYSA-N
XLogP2.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
The IUPAC name of ethyl 5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate (CID 10401909) is ethyl 5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
The canonical SMILES for ethyl 5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate is CCOC(=O)c1nnc2n1-c1ccccc1SC(C)C2.
What is the InChIKey of ethyl 5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
The InChIKey is KBEFKLYPXRNBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-3-19-14(18)13-16-15-12-8-9(2)20-11-7-5-4-6-10(11)17(12)13/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate?
ethyl 5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate has a molecular weight of 289.36 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine-1-carboxylate is sourced from PubChem (CID 10401909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).