3-(4-ethoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H18N4O2S — CID 665744

IUPAC3-(4-ethoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccc(-c2nnc3sc(COc4ccc(C)cc4)nn23)cc1
InChIInChI=1S/C19H18N4O2S/c1-3-24-15-10-6-14(7-11-15)18-20-21-19-23(18)22-17(26-19)12-25-16-8-4-13(2)5-9-16/h4-11H,3,12H2,1-2H3
InChIKeyAOKUAEKEKQLBJW-UHFFFAOYSA-N
MW366.45 g/mol
LogP4.14
Rot. Bonds6

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

3-(4-ethoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 665744) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID665744
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name3-(4-ethoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccc(-c2nnc3sc(COc4ccc(C)cc4)nn23)cc1
InChIInChI=1S/C19H18N4O2S/c1-3-24-15-10-6-14(7-11-15)18-20-21-19-23(18)22-17(26-19)12-25-16-8-4-13(2)5-9-16/h4-11H,3,12H2,1-2H3
InChIKeyAOKUAEKEKQLBJW-UHFFFAOYSA-N
XLogP4.14
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-ethoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 665744) is 3-(4-ethoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-ethoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-ethoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1ccc(-c2nnc3sc(COc4ccc(C)cc4)nn23)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is AOKUAEKEKQLBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-3-24-15-10-6-14(7-11-15)18-20-21-19-23(18)22-17(26-19)12-25-16-8-4-13(2)5-9-16/h4-11H,3,12H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-ethoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 366.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 665744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).