3-(3-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H18N4O3S — CID 662306

IUPAC3-(3-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nn3c(-c4cccc(C)c4)nnc3s2)cc(OC)c1OC
InChIInChI=1S/C19H18N4O3S/c1-11-6-5-7-12(8-11)17-20-21-19-23(17)22-18(27-19)13-9-14(24-2)16(26-4)15(10-13)25-3/h5-10H,1-4H3
InChIKeyYDQGXXNEBYANBK-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.85
Rot. Bonds5

About 3-(3-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(3-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 662306) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-(3-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(3-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID662306
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name3-(3-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nn3c(-c4cccc(C)c4)nnc3s2)cc(OC)c1OC
InChIInChI=1S/C19H18N4O3S/c1-11-6-5-7-12(8-11)17-20-21-19-23(17)22-18(27-19)13-9-14(24-2)16(26-4)15(10-13)25-3/h5-10H,1-4H3
InChIKeyYDQGXXNEBYANBK-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 3-(3-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(3-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 662306) is 3-(3-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(3-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(3-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1cc(-c2nn3c(-c4cccc(C)c4)nnc3s2)cc(OC)c1OC.
What is the InChIKey of 3-(3-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is YDQGXXNEBYANBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-11-6-5-7-12(8-11)17-20-21-19-23(17)22-18(27-19)13-9-14(24-2)16(26-4)15(10-13)25-3/h5-10H,1-4H3.
What are the key properties of 3-(3-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(3-methylphenyl)-6-(3,4,5-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 3-(3-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 662306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).