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

C19H18N4O3S — CID 989941

IUPAC3-benzyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nn3c(Cc4ccccc4)nnc3s2)cc(OC)c1OC
InChIInChI=1S/C19H18N4O3S/c1-24-14-10-13(11-15(25-2)17(14)26-3)18-22-23-16(20-21-19(23)27-18)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyIWYDYJGOIQQJFN-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.47
Rot. Bonds6

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

3-benzyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 989941) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-benzyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-benzyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID989941
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name3-benzyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1cc(-c2nn3c(Cc4ccccc4)nnc3s2)cc(OC)c1OC
InChIInChI=1S/C19H18N4O3S/c1-24-14-10-13(11-15(25-2)17(14)26-3)18-22-23-16(20-21-19(23)27-18)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeyIWYDYJGOIQQJFN-UHFFFAOYSA-N
XLogP3.47
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-benzyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 989941) is 3-benzyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-benzyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-benzyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1cc(-c2nn3c(Cc4ccccc4)nnc3s2)cc(OC)c1OC.
What is the InChIKey of 3-benzyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is IWYDYJGOIQQJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-24-14-10-13(11-15(25-2)17(14)26-3)18-22-23-16(20-21-19(23)27-18)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3.
What are the key properties of 3-benzyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-benzyl-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 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 989941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).