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

C17H13ClN4O2S — CID 665727

IUPAC6-[(4-chlorophenoxy)methyl]-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1-c1nnc2sc(COc3ccc(Cl)cc3)nn12
InChIInChI=1S/C17H13ClN4O2S/c1-23-14-5-3-2-4-13(14)16-19-20-17-22(16)21-15(25-17)10-24-12-8-6-11(18)7-9-12/h2-9H,10H2,1H3
InChIKeyIJJROUKUNBRYSI-UHFFFAOYSA-N
MW372.84 g/mol
LogP4.09
Rot. Bonds5

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

6-[(4-chlorophenoxy)methyl]-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 665727) has the molecular formula C17H13ClN4O2S and a molecular weight of 372.84 g/mol. Its IUPAC name is 6-[(4-chlorophenoxy)methyl]-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-[(4-chlorophenoxy)methyl]-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID665727
Molecular FormulaC17H13ClN4O2S
Molecular Weight372.84 g/mol
Exact Mass372.04
IUPAC Name6-[(4-chlorophenoxy)methyl]-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1-c1nnc2sc(COc3ccc(Cl)cc3)nn12
InChIInChI=1S/C17H13ClN4O2S/c1-23-14-5-3-2-4-13(14)16-19-20-17-22(16)21-15(25-17)10-24-12-8-6-11(18)7-9-12/h2-9H,10H2,1H3
InChIKeyIJJROUKUNBRYSI-UHFFFAOYSA-N
XLogP4.09
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.84
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenoxy)methyl]-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-[(4-chlorophenoxy)methyl]-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 665727) is 6-[(4-chlorophenoxy)methyl]-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-[(4-chlorophenoxy)methyl]-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-[(4-chlorophenoxy)methyl]-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccccc1-c1nnc2sc(COc3ccc(Cl)cc3)nn12.
What is the InChIKey of 6-[(4-chlorophenoxy)methyl]-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is IJJROUKUNBRYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2S/c1-23-14-5-3-2-4-13(14)16-19-20-17-22(16)21-15(25-17)10-24-12-8-6-11(18)7-9-12/h2-9H,10H2,1H3.
What are the key properties of 6-[(4-chlorophenoxy)methyl]-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-[(4-chlorophenoxy)methyl]-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 372.84 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenoxy)methyl]-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 665727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).