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

C19H18N4OS2 — CID 16656148

IUPAC3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCSc1ccc(OCc2nnc3sc(-c4ccc(C)cc4)nn23)cc1
InChIInChI=1S/C19H18N4OS2/c1-3-25-16-10-8-15(9-11-16)24-12-17-20-21-19-23(17)22-18(26-19)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3
InChIKeyVVZAZMWWTJRVBI-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.85
Rot. Bonds6

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

3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 16656148) has the molecular formula C19H18N4OS2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID16656148
Molecular FormulaC19H18N4OS2
Molecular Weight382.51 g/mol
Exact Mass382.09
IUPAC Name3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCCSc1ccc(OCc2nnc3sc(-c4ccc(C)cc4)nn23)cc1
InChIInChI=1S/C19H18N4OS2/c1-3-25-16-10-8-15(9-11-16)24-12-17-20-21-19-23(17)22-18(26-19)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3
InChIKeyVVZAZMWWTJRVBI-UHFFFAOYSA-N
XLogP4.85
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 16656148) is 3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CCSc1ccc(OCc2nnc3sc(-c4ccc(C)cc4)nn23)cc1.
What is the InChIKey of 3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is VVZAZMWWTJRVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS2/c1-3-25-16-10-8-15(9-11-16)24-12-17-20-21-19-23(17)22-18(26-19)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3.
What are the key properties of 3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 382.51 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylsulfanylphenoxy)methyl]-6-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 16656148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).