3-(benzylsulfanylmethyl)-6-(6-methyl-3-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H15N5S2 — CID 135637930

IUPAC3-(benzylsulfanylmethyl)-6-(6-methyl-3-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nn3c(CSCc4ccccc4)nnc3s2)cn1
InChIInChI=1S/C17H15N5S2/c1-12-7-8-14(9-18-12)16-21-22-15(19-20-17(22)24-16)11-23-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyMUISWEKWZUTIOZ-UHFFFAOYSA-N
MW353.48 g/mol
LogP3.99
Rot. Bonds5

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

3-(benzylsulfanylmethyl)-6-(6-methyl-3-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 135637930) has the molecular formula C17H15N5S2 and a molecular weight of 353.48 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)-6-(6-methyl-3-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)-6-(6-methyl-3-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID135637930
Molecular FormulaC17H15N5S2
Molecular Weight353.48 g/mol
Exact Mass353.08
IUPAC Name3-(benzylsulfanylmethyl)-6-(6-methyl-3-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1ccc(-c2nn3c(CSCc4ccccc4)nnc3s2)cn1
InChIInChI=1S/C17H15N5S2/c1-12-7-8-14(9-18-12)16-21-22-15(19-20-17(22)24-16)11-23-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyMUISWEKWZUTIOZ-UHFFFAOYSA-N
XLogP3.99
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(benzylsulfanylmethyl)-6-(6-methyl-3-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole with MolForge

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Related Compounds

6-(6-methyl-3-pyridinyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135637943
3-(benzylsulfanylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692860
3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135637935
6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135637936
3-(benzylsulfanylmethyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692859
3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692914
3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134716756
3-(ethylsulfanylmethyl)-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638112
6-(4-methylphenyl)-3-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 937893
6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638140
3-(2-phenylethyl)-6-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2988198
6-(4-chlorophenyl)-3-(methylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638083

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylmethyl)-6-(6-methyl-3-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzylsulfanylmethyl)-6-(6-methyl-3-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 135637930) is 3-(benzylsulfanylmethyl)-6-(6-methyl-3-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzylsulfanylmethyl)-6-(6-methyl-3-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzylsulfanylmethyl)-6-(6-methyl-3-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1ccc(-c2nn3c(CSCc4ccccc4)nnc3s2)cn1.
What is the InChIKey of 3-(benzylsulfanylmethyl)-6-(6-methyl-3-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is MUISWEKWZUTIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S2/c1-12-7-8-14(9-18-12)16-21-22-15(19-20-17(22)24-16)11-23-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3.
What are the key properties of 3-(benzylsulfanylmethyl)-6-(6-methyl-3-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzylsulfanylmethyl)-6-(6-methyl-3-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 353.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)-6-(6-methyl-3-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 135637930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).