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

C12H12N4S2 — CID 135637935

IUPAC3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn2c(CSCc3ccccc3)nnc2s1
InChIInChI=1S/C12H12N4S2/c1-9-15-16-11(13-14-12(16)18-9)8-17-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyBSOUAVGAWXTPAZ-UHFFFAOYSA-N
MW276.39 g/mol
LogP2.93
Rot. Bonds4

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

3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 135637935) has the molecular formula C12H12N4S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID135637935
Molecular FormulaC12H12N4S2
Molecular Weight276.39 g/mol
Exact Mass276.05
IUPAC Name3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCc1nn2c(CSCc3ccccc3)nnc2s1
InChIInChI=1S/C12H12N4S2/c1-9-15-16-11(13-14-12(16)18-9)8-17-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyBSOUAVGAWXTPAZ-UHFFFAOYSA-N
XLogP2.93
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(benzylsulfanylmethyl)-6-(6-methyl-3-pyridinyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135637930
3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692914
3-(benzylsulfanylmethyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692859
6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135637936
3-(benzylsulfanylmethyl)-6-(3-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692860
6-(6-methyl-3-pyridinyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135637943
6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692920
2-[2-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)ethyl]aniline
CID 82484121
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
3-(tert-butylsulfanylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134716756
N-[2-(6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)ethoxy]-1,1-diphenylmethanimine
CID 10915454
6-(4-iodophenyl)-3-(propylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135638140

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 135637935) is 3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Cc1nn2c(CSCc3ccccc3)nnc2s1.
What is the InChIKey of 3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is BSOUAVGAWXTPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S2/c1-9-15-16-11(13-14-12(16)18-9)8-17-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 276.39 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 135637935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).