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

C20H23N3O2S3 — CID 132603215

IUPAC4-[2-[bis(ethylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole
SMILESCCSC(SCC)c1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1
InChIInChI=1S/C20H23N3O2S3/c1-4-26-20(27-5-2)18-9-7-6-8-17(18)19-14-23(22-21-19)28(24,25)16-12-10-15(3)11-13-16/h6-14,20H,4-5H2,1-3H3
InChIKeyDUNIDXBRLFOVTJ-UHFFFAOYSA-N
MW433.62 g/mol
LogP5.00
Rot. Bonds8

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

4-[2-[bis(ethylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole (PubChem CID 132603215) has the molecular formula C20H23N3O2S3 and a molecular weight of 433.62 g/mol. Its IUPAC name is 4-[2-[bis(ethylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole.

Molecular Properties

Compound Name4-[2-[bis(ethylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole
PubChem CID132603215
Molecular FormulaC20H23N3O2S3
Molecular Weight433.62 g/mol
Exact Mass433.10
IUPAC Name4-[2-[bis(ethylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole
SMILESCCSC(SCC)c1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1
InChIInChI=1S/C20H23N3O2S3/c1-4-26-20(27-5-2)18-9-7-6-8-17(18)19-14-23(22-21-19)28(24,25)16-12-10-15(3)11-13-16/h6-14,20H,4-5H2,1-3H3
InChIKeyDUNIDXBRLFOVTJ-UHFFFAOYSA-N
XLogP5.00
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(ethylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole?
The IUPAC name of 4-[2-[bis(ethylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole (CID 132603215) is 4-[2-[bis(ethylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole.
What is the SMILES notation for 4-[2-[bis(ethylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole?
The canonical SMILES for 4-[2-[bis(ethylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole is CCSC(SCC)c1ccccc1-c1cn(S(=O)(=O)c2ccc(C)cc2)nn1.
What is the InChIKey of 4-[2-[bis(ethylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole?
The InChIKey is DUNIDXBRLFOVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S3/c1-4-26-20(27-5-2)18-9-7-6-8-17(18)19-14-23(22-21-19)28(24,25)16-12-10-15(3)11-13-16/h6-14,20H,4-5H2,1-3H3.
What are the key properties of 4-[2-[bis(ethylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole?
4-[2-[bis(ethylsulfanyl)methyl]phenyl]-1-(4-methylphenyl)sulfonyltriazole has a molecular weight of 433.62 g/mol, XLogP of 5.00, 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]phenyl]-1-(4-methylphenyl)sulfonyltriazole is sourced from PubChem (CID 132603215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).