3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H13ClN4O2S — CID 3163895

IUPAC3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1OCc1nn2c(-c3ccc(Cl)cc3)nnc2s1
InChIInChI=1S/C17H13ClN4O2S/c1-23-13-4-2-3-5-14(13)24-10-15-21-22-16(19-20-17(22)25-15)11-6-8-12(18)9-7-11/h2-9H,10H2,1H3
InChIKeyQXISVKSYKCIRCD-UHFFFAOYSA-N
MW372.84 g/mol
LogP4.09
Rot. Bonds5

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

3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 3163895) has the molecular formula C17H13ClN4O2S and a molecular weight of 372.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID3163895
Molecular FormulaC17H13ClN4O2S
Molecular Weight372.84 g/mol
Exact Mass372.04
IUPAC Name3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1OCc1nn2c(-c3ccc(Cl)cc3)nnc2s1
InChIInChI=1S/C17H13ClN4O2S/c1-23-13-4-2-3-5-14(13)24-10-15-21-22-16(19-20-17(22)25-15)11-6-8-12(18)9-7-11/h2-9H,10H2,1H3
InChIKeyQXISVKSYKCIRCD-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 3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 3163895) is 3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccccc1OCc1nn2c(-c3ccc(Cl)cc3)nnc2s1.
What is the InChIKey of 3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QXISVKSYKCIRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2S/c1-23-13-4-2-3-5-14(13)24-10-15-21-22-16(19-20-17(22)25-15)11-6-8-12(18)9-7-11/h2-9H,10H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[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 3-(4-chlorophenyl)-6-[(2-methoxyphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 3163895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).