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

C19H18N4O2S2 — CID 16655974

IUPAC3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCSc1ccc(OCc2nnc3sc(-c4ccc(OC)cc4)nn23)cc1
InChIInChI=1S/C19H18N4O2S2/c1-3-26-16-10-8-15(9-11-16)25-12-17-20-21-19-23(17)22-18(27-19)13-4-6-14(24-2)7-5-13/h4-11H,3,12H2,1-2H3
InChIKeyWWBDKBBOUZLXDX-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.55
Rot. Bonds7

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

3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 16655974) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID16655974
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC Name3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCSc1ccc(OCc2nnc3sc(-c4ccc(OC)cc4)nn23)cc1
InChIInChI=1S/C19H18N4O2S2/c1-3-26-16-10-8-15(9-11-16)25-12-17-20-21-19-23(17)22-18(27-19)13-4-6-14(24-2)7-5-13/h4-11H,3,12H2,1-2H3
InChIKeyWWBDKBBOUZLXDX-UHFFFAOYSA-N
XLogP4.55
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methoxyphenyl)-[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-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 16655974) is 3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCSc1ccc(OCc2nnc3sc(-c4ccc(OC)cc4)nn23)cc1.
What is the InChIKey of 3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is WWBDKBBOUZLXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-3-26-16-10-8-15(9-11-16)25-12-17-20-21-19-23(17)22-18(27-19)13-4-6-14(24-2)7-5-13/h4-11H,3,12H2,1-2H3.
What are the key properties of 3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 398.51 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 16655974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).