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

C19H18N4O2S — CID 989979

IUPAC6-[(2-ethoxyphenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccccc1OCc1nn2c(-c3ccc(C)cc3)nnc2s1
InChIInChI=1S/C19H18N4O2S/c1-3-24-15-6-4-5-7-16(15)25-12-17-22-23-18(20-21-19(23)26-17)14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3
InChIKeyDRIPDOQVYJJOEF-UHFFFAOYSA-N
MW366.45 g/mol
LogP4.14
Rot. Bonds6

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

6-[(2-ethoxyphenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 989979) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 6-[(2-ethoxyphenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(2-ethoxyphenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID989979
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name6-[(2-ethoxyphenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCOc1ccccc1OCc1nn2c(-c3ccc(C)cc3)nnc2s1
InChIInChI=1S/C19H18N4O2S/c1-3-24-15-6-4-5-7-16(15)25-12-17-22-23-18(20-21-19(23)26-17)14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3
InChIKeyDRIPDOQVYJJOEF-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 6-[(2-ethoxyphenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(2-ethoxyphenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 989979) is 6-[(2-ethoxyphenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(2-ethoxyphenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(2-ethoxyphenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCOc1ccccc1OCc1nn2c(-c3ccc(C)cc3)nnc2s1.
What is the InChIKey of 6-[(2-ethoxyphenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DRIPDOQVYJJOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-3-24-15-6-4-5-7-16(15)25-12-17-22-23-18(20-21-19(23)26-17)14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3.
What are the key properties of 6-[(2-ethoxyphenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(2-ethoxyphenoxy)methyl]-3-(4-methylphenyl)-[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 6-[(2-ethoxyphenoxy)methyl]-3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 989979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).