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

C14H20N4O2S — CID 114352744

IUPACethyl 1-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nn3c(C(C)(C)C)nnc3s2)CCC1
InChIInChI=1S/C14H20N4O2S/c1-5-20-11(19)14(7-6-8-14)10-17-18-9(13(2,3)4)15-16-12(18)21-10/h5-8H2,1-4H3
InChIKeyWZHAYHZLSUURKL-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.47
Rot. Bonds3

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

ethyl 1-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclobutane-1-carboxylate (PubChem CID 114352744) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is ethyl 1-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclobutane-1-carboxylate
PubChem CID114352744
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Nameethyl 1-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(c2nn3c(C(C)(C)C)nnc3s2)CCC1
InChIInChI=1S/C14H20N4O2S/c1-5-20-11(19)14(7-6-8-14)10-17-18-9(13(2,3)4)15-16-12(18)21-10/h5-8H2,1-4H3
InChIKeyWZHAYHZLSUURKL-UHFFFAOYSA-N
XLogP2.47
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclobutane-1-carboxylate (CID 114352744) is ethyl 1-(3-tert-butyl-[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-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclobutane-1-carboxylate is CCOC(=O)C1(c2nn3c(C(C)(C)C)nnc3s2)CCC1.
What is the InChIKey of ethyl 1-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclobutane-1-carboxylate?
The InChIKey is WZHAYHZLSUURKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-5-20-11(19)14(7-6-8-14)10-17-18-9(13(2,3)4)15-16-12(18)21-10/h5-8H2,1-4H3.
What are the key properties of ethyl 1-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclobutane-1-carboxylate?
ethyl 1-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclobutane-1-carboxylate has a molecular weight of 308.41 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclobutane-1-carboxylate is sourced from PubChem (CID 114352744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).