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

C19H18N4O3S — CID 141457990

IUPAC6-(4-methylphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc(-c4ccc(C)cc4)nn23)c(OC)c1OC
InChIInChI=1S/C19H18N4O3S/c1-11-5-7-12(8-6-11)18-22-23-17(20-21-19(23)27-18)13-9-10-14(24-2)16(26-4)15(13)25-3/h5-10H,1-4H3
InChIKeyOVMSQMZSSYKFOG-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.85
Rot. Bonds5

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

6-(4-methylphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 141457990) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 6-(4-methylphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-methylphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID141457990
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name6-(4-methylphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nnc3sc(-c4ccc(C)cc4)nn23)c(OC)c1OC
InChIInChI=1S/C19H18N4O3S/c1-11-5-7-12(8-6-11)18-22-23-17(20-21-19(23)27-18)13-9-10-14(24-2)16(26-4)15(13)25-3/h5-10H,1-4H3
InChIKeyOVMSQMZSSYKFOG-UHFFFAOYSA-N
XLogP3.85
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-methylphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 141457990) is 6-(4-methylphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-methylphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-methylphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nnc3sc(-c4ccc(C)cc4)nn23)c(OC)c1OC.
What is the InChIKey of 6-(4-methylphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is OVMSQMZSSYKFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-11-5-7-12(8-6-11)18-22-23-17(20-21-19(23)27-18)13-9-10-14(24-2)16(26-4)15(13)25-3/h5-10H,1-4H3.
What are the key properties of 6-(4-methylphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-methylphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 382.45 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-3-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 141457990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).