ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]piperazine-1-carboxylate

C12H13F3N6O3S — CID 110385030

IUPACethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nn3c(C(F)(F)F)nnc3s2)CC1
InChIInChI=1S/C12H13F3N6O3S/c1-2-24-11(23)20-5-3-19(4-6-20)8(22)7-18-21-9(12(13,14)15)16-17-10(21)25-7/h2-6H2,1H3
InChIKeyODOSIDQMRNIYTN-UHFFFAOYSA-N
MW378.34 g/mol
LogP1.12
Rot. Bonds2

About ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]piperazine-1-carboxylate

ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]piperazine-1-carboxylate (PubChem CID 110385030) has the molecular formula C12H13F3N6O3S and a molecular weight of 378.34 g/mol. Its IUPAC name is ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]piperazine-1-carboxylate
PubChem CID110385030
Molecular FormulaC12H13F3N6O3S
Molecular Weight378.34 g/mol
Exact Mass378.07
IUPAC Nameethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2nn3c(C(F)(F)F)nnc3s2)CC1
InChIInChI=1S/C12H13F3N6O3S/c1-2-24-11(23)20-5-3-19(4-6-20)8(22)7-18-21-9(12(13,14)15)16-17-10(21)25-7/h2-6H2,1H3
InChIKeyODOSIDQMRNIYTN-UHFFFAOYSA-N
XLogP1.12
TPSA92.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclobutane-1-carboxylate
CID 114352719
ethyl 4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 19279489
ethyl 4-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperazine-1-carboxylate
CID 19479042
N-(2-ethyl-6-methylphenyl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxamide
CID 110385065
ethyl 4-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)propanoyl]piperazine-1-carboxylate
CID 110385547
ethyl 4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylate
CID 114448112
ethyl 4-carbamoylpiperazine-1-carboxylate
CID 82076471
[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methanone
CID 110384861
6-(4-ethylpiperidin-4-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114352782
ethyl 4-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 155980533
ethyl 4-(6-methylpyridazine-3-carbonyl)piperazine-1-carboxylate
CID 110705248
ethyl 4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
CID 171145567

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]piperazine-1-carboxylate (CID 110385030) is ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2nn3c(C(F)(F)F)nnc3s2)CC1.
What is the InChIKey of ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]piperazine-1-carboxylate?
The InChIKey is ODOSIDQMRNIYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6O3S/c1-2-24-11(23)20-5-3-19(4-6-20)8(22)7-18-21-9(12(13,14)15)16-17-10(21)25-7/h2-6H2,1H3.
What are the key properties of ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]piperazine-1-carboxylate?
ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]piperazine-1-carboxylate has a molecular weight of 378.34 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 110385030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).