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

C14H16N4OS — CID 6490936

IUPAC3-tert-butyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1nnc2sc(COc3ccccc3)nn12
InChIInChI=1S/C14H16N4OS/c1-14(2,3)12-15-16-13-18(12)17-11(20-13)9-19-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyFTGRHRXHYNSCTM-UHFFFAOYSA-N
MW288.38 g/mol
LogP3.06
Rot. Bonds3

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

3-tert-butyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 6490936) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 3-tert-butyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID6490936
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name3-tert-butyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1nnc2sc(COc3ccccc3)nn12
InChIInChI=1S/C14H16N4OS/c1-14(2,3)12-15-16-13-18(12)17-11(20-13)9-19-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyFTGRHRXHYNSCTM-UHFFFAOYSA-N
XLogP3.06
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-tert-butyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 6490936) is 3-tert-butyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-tert-butyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-tert-butyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)(C)c1nnc2sc(COc3ccccc3)nn12.
What is the InChIKey of 3-tert-butyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is FTGRHRXHYNSCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-14(2,3)12-15-16-13-18(12)17-11(20-13)9-19-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of 3-tert-butyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-tert-butyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 288.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 6490936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).