6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C19H18N4OS2 — CID 134692920

IUPAC6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1-c1nn2c(CSCCc3ccccc3)nnc2s1
InChIInChI=1S/C19H18N4OS2/c1-24-16-10-6-5-9-15(16)18-22-23-17(20-21-19(23)26-18)13-25-12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3
InChIKeyAVRKHZXTWBVRJT-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.34
Rot. Bonds7

About 6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 134692920) has the molecular formula C19H18N4OS2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
PubChem CID134692920
Molecular FormulaC19H18N4OS2
Molecular Weight382.51 g/mol
Exact Mass382.09
IUPAC Name6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
SMILESCOc1ccccc1-c1nn2c(CSCCc3ccccc3)nnc2s1
InChIInChI=1S/C19H18N4OS2/c1-24-16-10-6-5-9-15(16)18-22-23-17(20-21-19(23)26-18)13-25-12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3
InChIKeyAVRKHZXTWBVRJT-UHFFFAOYSA-N
XLogP4.34
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[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

6-phenyl-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135637936
N-ethyl-N-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]methyl]ethanamine
CID 50944753
6-(6-methyl-3-pyridinyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135637943
3-(benzylsulfanylmethyl)-6-(2-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692859
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-(2,3-dimethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 139029567
6-(2-ethoxyphenyl)-3-(propan-2-ylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 139029571
3-(benzylsulfanylmethyl)-6-(2-methylquinolin-4-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 134692914
3-(benzylsulfanylmethyl)-6-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 135637935
6-(2,3-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 985736
6-(2-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 53338198
2-[3-(2-methoxyethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 82048226

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The IUPAC name of 6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 134692920) is 6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The canonical SMILES for 6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccccc1-c1nn2c(CSCCc3ccccc3)nnc2s1.
What is the InChIKey of 6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
The InChIKey is AVRKHZXTWBVRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS2/c1-24-16-10-6-5-9-15(16)18-22-23-17(20-21-19(23)26-18)13-25-12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3.
What are the key properties of 6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?
6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 382.51 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-3-(2-phenylethylsulfanylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 134692920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).