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

C18H16N4OS2 — CID 16655972

IUPAC6-benzyl-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCSc1ccc(OCc2nnc3sc(Cc4ccccc4)nn23)cc1
InChIInChI=1S/C18H16N4OS2/c1-24-15-9-7-14(8-10-15)23-12-16-19-20-18-22(16)21-17(25-18)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyIIMKGKPKCYMGIV-UHFFFAOYSA-N
MW368.49 g/mol
LogP4.08
Rot. Bonds6

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

6-benzyl-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 16655972) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 6-benzyl-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-benzyl-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID16655972
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name6-benzyl-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCSc1ccc(OCc2nnc3sc(Cc4ccccc4)nn23)cc1
InChIInChI=1S/C18H16N4OS2/c1-24-15-9-7-14(8-10-15)23-12-16-19-20-18-22(16)21-17(25-18)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3
InChIKeyIIMKGKPKCYMGIV-UHFFFAOYSA-N
XLogP4.08
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-benzyl-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 16655972) is 6-benzyl-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-benzyl-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-benzyl-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CSc1ccc(OCc2nnc3sc(Cc4ccccc4)nn23)cc1.
What is the InChIKey of 6-benzyl-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is IIMKGKPKCYMGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-24-15-9-7-14(8-10-15)23-12-16-19-20-18-22(16)21-17(25-18)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3.
What are the key properties of 6-benzyl-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-benzyl-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 368.49 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 16655972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).