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

C18H16N4O2S — CID 662820

IUPAC6-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4cccc(C)c4)nnc3s2)cc1OC
InChIInChI=1S/C18H16N4O2S/c1-11-5-4-6-12(9-11)16-19-20-18-22(16)21-17(25-18)13-7-8-14(23-2)15(10-13)24-3/h4-10H,1-3H3
InChIKeyZDLRMJYTQKYKCA-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.85
Rot. Bonds4

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

6-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 662820) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID662820
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name6-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4cccc(C)c4)nnc3s2)cc1OC
InChIInChI=1S/C18H16N4O2S/c1-11-5-4-6-12(9-11)16-19-20-18-22(16)21-17(25-18)13-7-8-14(23-2)15(10-13)24-3/h4-10H,1-3H3
InChIKeyZDLRMJYTQKYKCA-UHFFFAOYSA-N
XLogP3.85
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 662820) is 6-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nn3c(-c4cccc(C)c4)nnc3s2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is ZDLRMJYTQKYKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-11-5-4-6-12(9-11)16-19-20-18-22(16)21-17(25-18)13-7-8-14(23-2)15(10-13)24-3/h4-10H,1-3H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 352.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 662820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).