3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C21H17N5S2 — CID 134692914

IUPAC3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(-c2nn3c(CSCc4ccccc4)nnc3s2)c2ccccc2n1
InChIInChI=1S/C21H17N5S2/c1-14-11-17(16-9-5-6-10-18(16)22-14)20-25-26-19(23-24-21(26)28-20)13-27-12-15-7-3-2-4-8-15/h2-11H,12-13H2,1H3
InChIKeyAANYZWJLPPTVHE-UHFFFAOYSA-N
MW403.54 g/mol
LogP5.14
Rot. Bonds5

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

3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 134692914) has the molecular formula C21H17N5S2 and a molecular weight of 403.54 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID134692914
Molecular FormulaC21H17N5S2
Molecular Weight403.54 g/mol
Exact Mass403.09
IUPAC Name3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1cc(-c2nn3c(CSCc4ccccc4)nnc3s2)c2ccccc2n1
InChIInChI=1S/C21H17N5S2/c1-14-11-17(16-9-5-6-10-18(16)22-14)20-25-26-19(23-24-21(26)28-20)13-27-12-15-7-3-2-4-8-15/h2-11H,12-13H2,1H3
InChIKeyAANYZWJLPPTVHE-UHFFFAOYSA-N
XLogP5.14
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135637935
3-(benzylsulfanylmethyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692859
3-(benzylsulfanylmethyl)-6-(6-methyl-3-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135637930
3-benzyl-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 18824104
3-(benzylsulfanylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692860
6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135637936
6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692920
3-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 16737954
3-(2-phenylethylsulfanylmethyl)-6-(5-propan-2-yl-1H-pyrazol-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692949
6-[2-(2,4-dichloro-5-fluorophenyl)quinolin-4-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 11518207
3-[(4-methoxyphenyl)methyl]-6-[2-(5-phenylfuran-2-yl)quinolin-4-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 18871256
3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134716756

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 134692914) is 3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1cc(-c2nn3c(CSCc4ccccc4)nnc3s2)c2ccccc2n1.
What is the InChIKey of 3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is AANYZWJLPPTVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5S2/c1-14-11-17(16-9-5-6-10-18(16)22-14)20-25-26-19(23-24-21(26)28-20)13-27-12-15-7-3-2-4-8-15/h2-11H,12-13H2,1H3.
What are the key properties of 3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 403.54 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 134692914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).