3-(2-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C18H16N4O2S — CID 667209

IUPAC3-(2-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nn3c(-c4ccccc4OC)nnc3s2)cc1
InChIInChI=1S/C18H16N4O2S/c1-23-13-9-7-12(8-10-13)11-16-21-22-17(19-20-18(22)25-16)14-5-3-4-6-15(14)24-2/h3-10H,11H2,1-2H3
InChIKeyMFJVIWOJWZXQKQ-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.46
Rot. Bonds5

About 3-(2-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 667209) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID667209
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name3-(2-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(Cc2nn3c(-c4ccccc4OC)nnc3s2)cc1
InChIInChI=1S/C18H16N4O2S/c1-23-13-9-7-12(8-10-13)11-16-21-22-17(19-20-18(22)25-16)14-5-3-4-6-15(14)24-2/h3-10H,11H2,1-2H3
InChIKeyMFJVIWOJWZXQKQ-UHFFFAOYSA-N
XLogP3.46
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(2-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 667209) is 3-(2-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(2-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(2-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(Cc2nn3c(-c4ccccc4OC)nnc3s2)cc1.
What is the InChIKey of 3-(2-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MFJVIWOJWZXQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-23-13-9-7-12(8-10-13)11-16-21-22-17(19-20-18(22)25-16)14-5-3-4-6-15(14)24-2/h3-10H,11H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(2-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 352.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 667209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).