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

C17H14N4O2S — CID 661650

IUPAC6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1OC
InChIInChI=1S/C17H14N4O2S/c1-22-13-9-8-12(10-14(13)23-2)16-20-21-15(18-19-17(21)24-16)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyDZVJIXOOKHHJSO-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.54
Rot. Bonds4

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

6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 661650) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID661650
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1OC
InChIInChI=1S/C17H14N4O2S/c1-22-13-9-8-12(10-14(13)23-2)16-20-21-15(18-19-17(21)24-16)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyDZVJIXOOKHHJSO-UHFFFAOYSA-N
XLogP3.54
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.54
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-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 661650) is 6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nn3c(-c4ccccc4)nnc3s2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is DZVJIXOOKHHJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c1-22-13-9-8-12(10-14(13)23-2)16-20-21-15(18-19-17(21)24-16)11-6-4-3-5-7-11/h3-10H,1-2H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(3,4-dimethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 338.39 g/mol, XLogP of 3.54, 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-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 661650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).