3-(phenoxymethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H18N4O4S — CID 662989

IUPAC3-(phenoxymethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nn3c(COc4ccccc4)nnc3s2)cc(OC)c1OC
InChIInChI=1S/C19H18N4O4S/c1-24-14-9-12(10-15(25-2)17(14)26-3)18-22-23-16(20-21-19(23)28-18)11-27-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyNPVJMMHRPLVFQD-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.46
Rot. Bonds7

About 3-(phenoxymethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(phenoxymethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 662989) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-(phenoxymethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(phenoxymethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID662989
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name3-(phenoxymethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nn3c(COc4ccccc4)nnc3s2)cc(OC)c1OC
InChIInChI=1S/C19H18N4O4S/c1-24-14-9-12(10-15(25-2)17(14)26-3)18-22-23-16(20-21-19(23)28-18)11-27-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyNPVJMMHRPLVFQD-UHFFFAOYSA-N
XLogP3.46
TPSA80.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-(phenoxymethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(phenoxymethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(phenoxymethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 662989) is 3-(phenoxymethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(phenoxymethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(phenoxymethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1cc(-c2nn3c(COc4ccccc4)nnc3s2)cc(OC)c1OC.
What is the InChIKey of 3-(phenoxymethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is NPVJMMHRPLVFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-24-14-9-12(10-15(25-2)17(14)26-3)18-22-23-16(20-21-19(23)28-18)11-27-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3.
What are the key properties of 3-(phenoxymethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(phenoxymethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 398.44 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenoxymethyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 662989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).