4-[2-[bis(ethylsulfanyl)methyl]-5-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole

C20H22FN3O2S3 — CID 138970415

IUPAC4-[2-[bis(ethylsulfanyl)methyl]-5-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole
SMILESCCSC(SCC)c1ccc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1
InChIInChI=1S/C20H22FN3O2S3/c1-4-27-20(28-5-2)17-11-8-15(21)12-18(17)19-13-24(23-22-19)29(25,26)16-9-6-14(3)7-10-16/h6-13,20H,4-5H2,1-3H3
InChIKeyGLQFOYXYLQGSCD-UHFFFAOYSA-N
MW451.61 g/mol
LogP5.13
Rot. Bonds8

About 4-[2-[bis(ethylsulfanyl)methyl]-5-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole

4-[2-[bis(ethylsulfanyl)methyl]-5-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole (PubChem CID 138970415) has the molecular formula C20H22FN3O2S3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 4-[2-[bis(ethylsulfanyl)methyl]-5-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole.

Molecular Properties

Compound Name4-[2-[bis(ethylsulfanyl)methyl]-5-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole
PubChem CID138970415
Molecular FormulaC20H22FN3O2S3
Molecular Weight451.61 g/mol
Exact Mass451.09
IUPAC Name4-[2-[bis(ethylsulfanyl)methyl]-5-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole
SMILESCCSC(SCC)c1ccc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1
InChIInChI=1S/C20H22FN3O2S3/c1-4-27-20(28-5-2)17-11-8-15(21)12-18(17)19-13-24(23-22-19)29(25,26)16-9-6-14(3)7-10-16/h6-13,20H,4-5H2,1-3H3
InChIKeyGLQFOYXYLQGSCD-UHFFFAOYSA-N
XLogP5.13
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[2-[bis(ethylsulfanyl)methyl]-5-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(ethylsulfanyl)methyl]-5-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole?
The IUPAC name of 4-[2-[bis(ethylsulfanyl)methyl]-5-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole (CID 138970415) is 4-[2-[bis(ethylsulfanyl)methyl]-5-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole.
What is the SMILES notation for 4-[2-[bis(ethylsulfanyl)methyl]-5-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole?
The canonical SMILES for 4-[2-[bis(ethylsulfanyl)methyl]-5-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole is CCSC(SCC)c1ccc(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1.
What is the InChIKey of 4-[2-[bis(ethylsulfanyl)methyl]-5-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole?
The InChIKey is GLQFOYXYLQGSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S3/c1-4-27-20(28-5-2)17-11-8-15(21)12-18(17)19-13-24(23-22-19)29(25,26)16-9-6-14(3)7-10-16/h6-13,20H,4-5H2,1-3H3.
What are the key properties of 4-[2-[bis(ethylsulfanyl)methyl]-5-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole?
4-[2-[bis(ethylsulfanyl)methyl]-5-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole has a molecular weight of 451.61 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(ethylsulfanyl)methyl]-5-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole is sourced from PubChem (CID 138970415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).