3-benzyl-6-[(4-tert-butylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C21H22N4OS — CID 2229418

IUPAC3-benzyl-6-[(4-tert-butylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1ccc(OCc2nn3c(Cc4ccccc4)nnc3s2)cc1
InChIInChI=1S/C21H22N4OS/c1-21(2,3)16-9-11-17(12-10-16)26-14-19-24-25-18(22-23-20(25)27-19)13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3
InChIKeyQUSCWUFYEUYVGR-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.65
Rot. Bonds5

About 3-benzyl-6-[(4-tert-butylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-benzyl-6-[(4-tert-butylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 2229418) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-benzyl-6-[(4-tert-butylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-benzyl-6-[(4-tert-butylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID2229418
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name3-benzyl-6-[(4-tert-butylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1ccc(OCc2nn3c(Cc4ccccc4)nnc3s2)cc1
InChIInChI=1S/C21H22N4OS/c1-21(2,3)16-9-11-17(12-10-16)26-14-19-24-25-18(22-23-20(25)27-19)13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3
InChIKeyQUSCWUFYEUYVGR-UHFFFAOYSA-N
XLogP4.65
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-[(4-tert-butylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-benzyl-6-[(4-tert-butylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 2229418) is 3-benzyl-6-[(4-tert-butylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-benzyl-6-[(4-tert-butylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-benzyl-6-[(4-tert-butylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)(C)c1ccc(OCc2nn3c(Cc4ccccc4)nnc3s2)cc1.
What is the InChIKey of 3-benzyl-6-[(4-tert-butylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QUSCWUFYEUYVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-21(2,3)16-9-11-17(12-10-16)26-14-19-24-25-18(22-23-20(25)27-19)13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3.
What are the key properties of 3-benzyl-6-[(4-tert-butylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-benzyl-6-[(4-tert-butylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 378.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[(4-tert-butylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 2229418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).