ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclobutane-1-carboxylate

C11H11F3N4O2S — CID 114352719

IUPACethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nn3c(C(F)(F)F)nnc3s2)CCC1
InChIInChI=1S/C11H11F3N4O2S/c1-2-20-8(19)10(4-3-5-10)7-17-18-6(11(12,13)14)15-16-9(18)21-7/h2-5H2,1H3
InChIKeySUKAYDZHQLHXGA-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.19
Rot. Bonds3

About ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclobutane-1-carboxylate

ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclobutane-1-carboxylate (PubChem CID 114352719) has the molecular formula C11H11F3N4O2S and a molecular weight of 320.30 g/mol. Its IUPAC name is ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclobutane-1-carboxylate
PubChem CID114352719
Molecular FormulaC11H11F3N4O2S
Molecular Weight320.30 g/mol
Exact Mass320.06
IUPAC Nameethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nn3c(C(F)(F)F)nnc3s2)CCC1
InChIInChI=1S/C11H11F3N4O2S/c1-2-20-8(19)10(4-3-5-10)7-17-18-6(11(12,13)14)15-16-9(18)21-7/h2-5H2,1H3
InChIKeySUKAYDZHQLHXGA-UHFFFAOYSA-N
XLogP2.19
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

ethyl 1-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclobutane-1-carboxylate
CID 114352744
ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate
CID 114351861
6-(4-ethylpiperidin-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114352782
ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]piperazine-1-carboxylate
CID 110385030
N,N-diethyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385034
N,N-dipropyl-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385046
diethyl 6,8-dioxobicyclo[3.2.2]nonane-1,5-dicarboxylate
CID 2825180
ethyl 1-([1,3]thiazolo[4,5-b]pyrazin-2-yl)cyclohexane-1-carboxylate
CID 106678127
ethyl 1-(5-formylthiophen-2-yl)cyclopentane-1-carboxylate
CID 57221839
ethyl 1-(5-amino-1-methyl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate
CID 113432052
2-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine
CID 114352773
ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
CID 79472496

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclobutane-1-carboxylate (CID 114352719) is ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclobutane-1-carboxylate is CCOC(=O)C1(c2nn3c(C(F)(F)F)nnc3s2)CCC1.
What is the InChIKey of ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclobutane-1-carboxylate?
The InChIKey is SUKAYDZHQLHXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O2S/c1-2-20-8(19)10(4-3-5-10)7-17-18-6(11(12,13)14)15-16-9(18)21-7/h2-5H2,1H3.
What are the key properties of ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclobutane-1-carboxylate?
ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclobutane-1-carboxylate has a molecular weight of 320.30 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 114352719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).