3-tert-butyl-6-(3-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C13H21N5S — CID 114353411

IUPAC3-tert-butyl-6-(3-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1nnc2sc(C3(C)CCCNC3)nn12
InChIInChI=1S/C13H21N5S/c1-12(2,3)9-15-16-11-18(9)17-10(19-11)13(4)6-5-7-14-8-13/h14H,5-8H2,1-4H3
InChIKeyMXLKXIYYGYNQIA-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.12
Rot. Bonds1

About 3-tert-butyl-6-(3-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-tert-butyl-6-(3-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 114353411) has the molecular formula C13H21N5S and a molecular weight of 279.41 g/mol. Its IUPAC name is 3-tert-butyl-6-(3-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-6-(3-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID114353411
Molecular FormulaC13H21N5S
Molecular Weight279.41 g/mol
Exact Mass279.15
IUPAC Name3-tert-butyl-6-(3-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1nnc2sc(C3(C)CCCNC3)nn12
InChIInChI=1S/C13H21N5S/c1-12(2,3)9-15-16-11-18(9)17-10(19-11)13(4)6-5-7-14-8-13/h14H,5-8H2,1-4H3
InChIKeyMXLKXIYYGYNQIA-UHFFFAOYSA-N
XLogP2.12
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(3-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-tert-butyl-6-(3-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 114353411) is 3-tert-butyl-6-(3-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-tert-butyl-6-(3-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-tert-butyl-6-(3-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)(C)c1nnc2sc(C3(C)CCCNC3)nn12.
What is the InChIKey of 3-tert-butyl-6-(3-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MXLKXIYYGYNQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S/c1-12(2,3)9-15-16-11-18(9)17-10(19-11)13(4)6-5-7-14-8-13/h14H,5-8H2,1-4H3.
What are the key properties of 3-tert-butyl-6-(3-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-tert-butyl-6-(3-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 279.41 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(3-methylpiperidin-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 114353411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).