3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H16N4O2S — CID 71304885

IUPAC3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(OCc2nnc3sc(-c4ccc(C)cc4)nn23)cc1
InChIInChI=1S/C18H16N4O2S/c1-12-3-5-13(6-4-12)17-21-22-16(19-20-18(22)25-17)11-24-15-9-7-14(23-2)8-10-15/h3-10H,11H2,1-2H3
InChIKeyDYKYWHFPEYKYHA-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.75
Rot. Bonds5

About 3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 71304885) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID71304885
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(OCc2nnc3sc(-c4ccc(C)cc4)nn23)cc1
InChIInChI=1S/C18H16N4O2S/c1-12-3-5-13(6-4-12)17-21-22-16(19-20-18(22)25-17)11-24-15-9-7-14(23-2)8-10-15/h3-10H,11H2,1-2H3
InChIKeyDYKYWHFPEYKYHA-UHFFFAOYSA-N
XLogP3.75
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Related Compounds

6-(4-methylphenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 937893
3-ethyl-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2991736
3-[(4-methylphenoxy)methyl]-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 14416661
6-(1,3-benzodioxol-5-yl)-3-[(4-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 71304883
6-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 5304612
3-[(4-methylphenoxy)methyl]-6-pyrazin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25020888
6-(3,4-dimethoxyphenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663147
6-(4-chlorophenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 931850
3-[(4-chlorophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2986025
3-[(4-bromophenoxy)methyl]-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25239882
3-(benzimidazol-1-ylmethyl)-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 989960
6-(4-fluorophenyl)-3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 854617

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 71304885) is 3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(OCc2nnc3sc(-c4ccc(C)cc4)nn23)cc1.
What is the InChIKey of 3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DYKYWHFPEYKYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-12-3-5-13(6-4-12)17-21-22-16(19-20-18(22)25-17)11-24-15-9-7-14(23-2)8-10-15/h3-10H,11H2,1-2H3.
What are the key properties of 3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 352.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 71304885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).