3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C11H18N4S — CID 164706286

IUPAC3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1nn2c(C(C)(C)C)nnc2s1
InChIInChI=1S/C11H18N4S/c1-10(2,3)7-12-13-9-15(7)14-8(16-9)11(4,5)6/h1-6H3
InChIKeyDKWGVSAUWCTZEX-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.78
Rot. Bonds

About 3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 164706286) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID164706286
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1nn2c(C(C)(C)C)nnc2s1
InChIInChI=1S/C11H18N4S/c1-10(2,3)7-12-13-9-15(7)14-8(16-9)11(4,5)6/h1-6H3
InChIKeyDKWGVSAUWCTZEX-UHFFFAOYSA-N
XLogP2.78
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 164706286) is 3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)(C)c1nn2c(C(C)(C)C)nnc2s1.
What is the InChIKey of 3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DKWGVSAUWCTZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-10(2,3)7-12-13-9-15(7)14-8(16-9)11(4,5)6/h1-6H3.
What are the key properties of 3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 238.36 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 164706286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).