3-(5-chloro-2-methoxyphenyl)-6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H15ClN4O3S — CID 16766991

IUPAC3-(5-chloro-2-methoxyphenyl)-6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cl)cc1-c1nnc2sc(-c3c(OC)cccc3OC)nn12
InChIInChI=1S/C18H15ClN4O3S/c1-24-12-8-7-10(19)9-11(12)16-20-21-18-23(16)22-17(27-18)15-13(25-2)5-4-6-14(15)26-3/h4-9H,1-3H3
InChIKeyQGYJKJCGIKIMBQ-UHFFFAOYSA-N
MW402.86 g/mol
LogP4.20
Rot. Bonds5

About 3-(5-chloro-2-methoxyphenyl)-6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(5-chloro-2-methoxyphenyl)-6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 16766991) has the molecular formula C18H15ClN4O3S and a molecular weight of 402.86 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID16766991
Molecular FormulaC18H15ClN4O3S
Molecular Weight402.86 g/mol
Exact Mass402.06
IUPAC Name3-(5-chloro-2-methoxyphenyl)-6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cl)cc1-c1nnc2sc(-c3c(OC)cccc3OC)nn12
InChIInChI=1S/C18H15ClN4O3S/c1-24-12-8-7-10(19)9-11(12)16-20-21-18-23(16)22-17(27-18)15-13(25-2)5-4-6-14(15)26-3/h4-9H,1-3H3
InChIKeyQGYJKJCGIKIMBQ-UHFFFAOYSA-N
XLogP4.20
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 16766991) is 3-(5-chloro-2-methoxyphenyl)-6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(Cl)cc1-c1nnc2sc(-c3c(OC)cccc3OC)nn12.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QGYJKJCGIKIMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3S/c1-24-12-8-7-10(19)9-11(12)16-20-21-18-23(16)22-17(27-18)15-13(25-2)5-4-6-14(15)26-3/h4-9H,1-3H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(5-chloro-2-methoxyphenyl)-6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 402.86 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 16766991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).