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

C18H16N4OS2 — CID 16656145

IUPAC6-(4-methylphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCSc1ccc(OCc2nnc3sc(-c4ccc(C)cc4)nn23)cc1
InChIInChI=1S/C18H16N4OS2/c1-12-3-5-13(6-4-12)17-21-22-16(19-20-18(22)25-17)11-23-14-7-9-15(24-2)10-8-14/h3-10H,11H2,1-2H3
InChIKeyNCAJDNSPRSJEMP-UHFFFAOYSA-N
MW368.49 g/mol
LogP4.46
Rot. Bonds5

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

6-(4-methylphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 16656145) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 6-(4-methylphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(4-methylphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID16656145
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name6-(4-methylphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCSc1ccc(OCc2nnc3sc(-c4ccc(C)cc4)nn23)cc1
InChIInChI=1S/C18H16N4OS2/c1-12-3-5-13(6-4-12)17-21-22-16(19-20-18(22)25-17)11-23-14-7-9-15(24-2)10-8-14/h3-10H,11H2,1-2H3
InChIKeyNCAJDNSPRSJEMP-UHFFFAOYSA-N
XLogP4.46
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(4-methylphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 16656145) is 6-(4-methylphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(4-methylphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(4-methylphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CSc1ccc(OCc2nnc3sc(-c4ccc(C)cc4)nn23)cc1.
What is the InChIKey of 6-(4-methylphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is NCAJDNSPRSJEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-12-3-5-13(6-4-12)17-21-22-16(19-20-18(22)25-17)11-23-14-7-9-15(24-2)10-8-14/h3-10H,11H2,1-2H3.
What are the key properties of 6-(4-methylphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(4-methylphenyl)-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 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-3-[(4-methylsulfanylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 16656145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).