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

C17H14N4O2S — CID 663268

IUPAC3-(2-methoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1-c1nnc2sc(COc3ccccc3)nn12
InChIInChI=1S/C17H14N4O2S/c1-22-14-10-6-5-9-13(14)16-18-19-17-21(16)20-15(24-17)11-23-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyXCJQKZGPRCKHEQ-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.44
Rot. Bonds5

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

3-(2-methoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 663268) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID663268
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name3-(2-methoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1-c1nnc2sc(COc3ccccc3)nn12
InChIInChI=1S/C17H14N4O2S/c1-22-14-10-6-5-9-13(14)16-18-19-17-21(16)20-15(24-17)11-23-12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyXCJQKZGPRCKHEQ-UHFFFAOYSA-N
XLogP3.44
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-benzyl-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 1234092
3-(3,4-dimethoxyphenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4895078
3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carboxylic acid
CID 94771493
3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 3163895
3-(3,4-dimethoxyphenyl)-6-[(3-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6493825
6-[(3-methoxyphenoxy)methyl]-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 53497685
3-tert-butyl-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 6490936
3-(2-methoxyphenyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 932926
3-(furan-2-yl)-6-[(4-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665474
6-[(2-chlorophenoxy)methyl]-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 4897427
3-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71620588
3-(2-methoxyphenyl)-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 938376

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-methoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 663268) is 3-(2-methoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-methoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-methoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccccc1-c1nnc2sc(COc3ccccc3)nn12.
What is the InChIKey of 3-(2-methoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is XCJQKZGPRCKHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-22-14-10-6-5-9-13(14)16-18-19-17-21(16)20-15(24-17)11-23-12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of 3-(2-methoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-methoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 338.39 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 663268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).