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

C18H16N4O2S2 — CID 16655889

IUPAC6-(4-methoxyphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(COc4ccc(SC)cc4)nnc3s2)cc1
InChIInChI=1S/C18H16N4O2S2/c1-23-13-5-3-12(4-6-13)17-21-22-16(19-20-18(22)26-17)11-24-14-7-9-15(25-2)10-8-14/h3-10H,11H2,1-2H3
InChIKeyXHEAFXFCQSLIER-UHFFFAOYSA-N
MW384.49 g/mol
LogP4.16
Rot. Bonds6

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

6-(4-methoxyphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 16655889) has the molecular formula C18H16N4O2S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID16655889
Molecular FormulaC18H16N4O2S2
Molecular Weight384.49 g/mol
Exact Mass384.07
IUPAC Name6-(4-methoxyphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(COc4ccc(SC)cc4)nnc3s2)cc1
InChIInChI=1S/C18H16N4O2S2/c1-23-13-5-3-12(4-6-13)17-21-22-16(19-20-18(22)26-17)11-24-14-7-9-15(25-2)10-8-14/h3-10H,11H2,1-2H3
InChIKeyXHEAFXFCQSLIER-UHFFFAOYSA-N
XLogP4.16
TPSA61.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-methoxyphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 16655889) is 6-(4-methoxyphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-methoxyphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-methoxyphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccc(-c2nn3c(COc4ccc(SC)cc4)nnc3s2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is XHEAFXFCQSLIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S2/c1-23-13-5-3-12(4-6-13)17-21-22-16(19-20-18(22)26-17)11-24-14-7-9-15(25-2)10-8-14/h3-10H,11H2,1-2H3.
What are the key properties of 6-(4-methoxyphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-methoxyphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 384.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 16655889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).