ethyl 6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate

C8H11N3O2S — CID 154708306

IUPACethyl 6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate
SMILESCCOC(=O)c1nnn2c1CSCC2
InChIInChI=1S/C8H11N3O2S/c1-2-13-8(12)7-6-5-14-4-3-11(6)10-9-7/h2-5H2,1H3
InChIKeyQPZMYNBNTAVNIB-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.70
Rot. Bonds2

About ethyl 6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate

ethyl 6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate (PubChem CID 154708306) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is ethyl 6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate
PubChem CID154708306
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Nameethyl 6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate
SMILESCCOC(=O)c1nnn2c1CSCC2
InChIInChI=1S/C8H11N3O2S/c1-2-13-8(12)7-6-5-14-4-3-11(6)10-9-7/h2-5H2,1H3
InChIKeyQPZMYNBNTAVNIB-UHFFFAOYSA-N
XLogP0.70
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate?
The IUPAC name of ethyl 6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate (CID 154708306) is ethyl 6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate.
What is the SMILES notation for ethyl 6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate?
The canonical SMILES for ethyl 6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate is CCOC(=O)c1nnn2c1CSCC2.
What is the InChIKey of ethyl 6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate?
The InChIKey is QPZMYNBNTAVNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-2-13-8(12)7-6-5-14-4-3-11(6)10-9-7/h2-5H2,1H3.
What are the key properties of ethyl 6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate?
ethyl 6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate has a molecular weight of 213.26 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-dihydro-4H-triazolo[5,1-c][1,4]thiazine-3-carboxylate is sourced from PubChem (CID 154708306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).