ethyl 7,7-dimethyl-4,6-dihydrotriazolo[5,1-c][1,4]thiazine-3-carboxylate

C10H15N3O2S — CID 154707069

IUPACethyl 7,7-dimethyl-4,6-dihydrotriazolo[5,1-c][1,4]thiazine-3-carboxylate
SMILESCCOC(=O)c1nnn2c1CSCC2(C)C
InChIInChI=1S/C10H15N3O2S/c1-4-15-9(14)8-7-5-16-6-10(2,3)13(7)12-11-8/h4-6H2,1-3H3
InChIKeyLNQCUYIZOQYDDU-UHFFFAOYSA-N
MW241.32 g/mol
LogP1.44
Rot. Bonds2

About ethyl 7,7-dimethyl-4,6-dihydrotriazolo[5,1-c][1,4]thiazine-3-carboxylate

ethyl 7,7-dimethyl-4,6-dihydrotriazolo[5,1-c][1,4]thiazine-3-carboxylate (PubChem CID 154707069) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is ethyl 7,7-dimethyl-4,6-dihydrotriazolo[5,1-c][1,4]thiazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7,7-dimethyl-4,6-dihydrotriazolo[5,1-c][1,4]thiazine-3-carboxylate
PubChem CID154707069
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Nameethyl 7,7-dimethyl-4,6-dihydrotriazolo[5,1-c][1,4]thiazine-3-carboxylate
SMILESCCOC(=O)c1nnn2c1CSCC2(C)C
InChIInChI=1S/C10H15N3O2S/c1-4-15-9(14)8-7-5-16-6-10(2,3)13(7)12-11-8/h4-6H2,1-3H3
InChIKeyLNQCUYIZOQYDDU-UHFFFAOYSA-N
XLogP1.44
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7,7-dimethyl-4,6-dihydrotriazolo[5,1-c][1,4]thiazine-3-carboxylate?
The IUPAC name of ethyl 7,7-dimethyl-4,6-dihydrotriazolo[5,1-c][1,4]thiazine-3-carboxylate (CID 154707069) is ethyl 7,7-dimethyl-4,6-dihydrotriazolo[5,1-c][1,4]thiazine-3-carboxylate.
What is the SMILES notation for ethyl 7,7-dimethyl-4,6-dihydrotriazolo[5,1-c][1,4]thiazine-3-carboxylate?
The canonical SMILES for ethyl 7,7-dimethyl-4,6-dihydrotriazolo[5,1-c][1,4]thiazine-3-carboxylate is CCOC(=O)c1nnn2c1CSCC2(C)C.
What is the InChIKey of ethyl 7,7-dimethyl-4,6-dihydrotriazolo[5,1-c][1,4]thiazine-3-carboxylate?
The InChIKey is LNQCUYIZOQYDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-4-15-9(14)8-7-5-16-6-10(2,3)13(7)12-11-8/h4-6H2,1-3H3.
What are the key properties of ethyl 7,7-dimethyl-4,6-dihydrotriazolo[5,1-c][1,4]thiazine-3-carboxylate?
ethyl 7,7-dimethyl-4,6-dihydrotriazolo[5,1-c][1,4]thiazine-3-carboxylate has a molecular weight of 241.32 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,7-dimethyl-4,6-dihydrotriazolo[5,1-c][1,4]thiazine-3-carboxylate is sourced from PubChem (CID 154707069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).