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

C18H16N4O2S — CID 44592621

IUPAC3-[(2-methoxyphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1Cc1nnc2sc(COc3ccccc3)nn12
InChIInChI=1S/C18H16N4O2S/c1-23-15-10-6-5-7-13(15)11-16-19-20-18-22(16)21-17(25-18)12-24-14-8-3-2-4-9-14/h2-10H,11-12H2,1H3
InChIKeyDTSOGDOVXLTJFO-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.36
Rot. Bonds6

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

3-[(2-methoxyphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 44592621) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID44592621
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name3-[(2-methoxyphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1Cc1nnc2sc(COc3ccccc3)nn12
InChIInChI=1S/C18H16N4O2S/c1-23-15-10-6-5-7-13(15)11-16-19-20-18-22(16)21-17(25-18)12-24-14-8-3-2-4-9-14/h2-10H,11-12H2,1H3
InChIKeyDTSOGDOVXLTJFO-UHFFFAOYSA-N
XLogP3.36
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(2-methoxyphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 44592621) is 3-[(2-methoxyphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(2-methoxyphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(2-methoxyphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccccc1Cc1nnc2sc(COc3ccccc3)nn12.
What is the InChIKey of 3-[(2-methoxyphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DTSOGDOVXLTJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-23-15-10-6-5-7-13(15)11-16-19-20-18-22(16)21-17(25-18)12-24-14-8-3-2-4-9-14/h2-10H,11-12H2,1H3.
What are the key properties of 3-[(2-methoxyphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(2-methoxyphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 352.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)methyl]-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 44592621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).