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

C17H14N4OS2 — CID 16656144

IUPAC3-[(4-methylsulfanylphenoxy)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCSc1ccc(OCc2nnc3sc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C17H14N4OS2/c1-23-14-9-7-13(8-10-14)22-11-15-18-19-17-21(15)20-16(24-17)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyQKYKAFBRRIDSSU-UHFFFAOYSA-N
MW354.46 g/mol
LogP4.15
Rot. Bonds5

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

3-[(4-methylsulfanylphenoxy)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 16656144) has the molecular formula C17H14N4OS2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 3-[(4-methylsulfanylphenoxy)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-[(4-methylsulfanylphenoxy)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID16656144
Molecular FormulaC17H14N4OS2
Molecular Weight354.46 g/mol
Exact Mass354.06
IUPAC Name3-[(4-methylsulfanylphenoxy)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCSc1ccc(OCc2nnc3sc(-c4ccccc4)nn23)cc1
InChIInChI=1S/C17H14N4OS2/c1-23-14-9-7-13(8-10-14)22-11-15-18-19-17-21(15)20-16(24-17)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyQKYKAFBRRIDSSU-UHFFFAOYSA-N
XLogP4.15
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfanylphenoxy)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-[(4-methylsulfanylphenoxy)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 16656144) is 3-[(4-methylsulfanylphenoxy)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-[(4-methylsulfanylphenoxy)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-[(4-methylsulfanylphenoxy)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CSc1ccc(OCc2nnc3sc(-c4ccccc4)nn23)cc1.
What is the InChIKey of 3-[(4-methylsulfanylphenoxy)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is QKYKAFBRRIDSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS2/c1-23-14-9-7-13(8-10-14)22-11-15-18-19-17-21(15)20-16(24-17)12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of 3-[(4-methylsulfanylphenoxy)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-[(4-methylsulfanylphenoxy)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 354.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfanylphenoxy)methyl]-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 16656144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).