3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole

C26H27N3O3S2 — CID 23407965

IUPAC3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)Cc2nnc(SCCCCOc3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H27N3O3S2/c1-21-14-16-24(17-15-21)34(30,31)20-25-27-28-26(29(25)22-10-4-2-5-11-22)33-19-9-8-18-32-23-12-6-3-7-13-23/h2-7,10-17H,8-9,18-20H2,1H3
InChIKeyWJPMOQXFNZEYQV-UHFFFAOYSA-N
MW493.65 g/mol
LogP5.50
Rot. Bonds11

About 3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole

3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole (PubChem CID 23407965) has the molecular formula C26H27N3O3S2 and a molecular weight of 493.65 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
PubChem CID23407965
Molecular FormulaC26H27N3O3S2
Molecular Weight493.65 g/mol
Exact Mass493.15
IUPAC Name3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
SMILESCc1ccc(S(=O)(=O)Cc2nnc(SCCCCOc3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C26H27N3O3S2/c1-21-14-16-24(17-15-21)34(30,31)20-25-27-28-26(29(25)22-10-4-2-5-11-22)33-19-9-8-18-32-23-12-6-3-7-13-23/h2-7,10-17H,8-9,18-20H2,1H3
InChIKeyWJPMOQXFNZEYQV-UHFFFAOYSA-N
XLogP5.50
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
CID 23406938
4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
CID 23407446
3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23408015
4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
CID 23407193
1-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
CID 23407856
3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 23406819
3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407850
3-[3-(4-methylphenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407697
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407841
N-[4-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]acetamide
CID 23407912
N-(4-ethylphenyl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407899
3-[3-(4-chlorophenoxy)propylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407698

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole (CID 23407965) is 3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole is Cc1ccc(S(=O)(=O)Cc2nnc(SCCCCOc3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole?
The InChIKey is WJPMOQXFNZEYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S2/c1-21-14-16-24(17-15-21)34(30,31)20-25-27-28-26(29(25)22-10-4-2-5-11-22)33-19-9-8-18-32-23-12-6-3-7-13-23/h2-7,10-17H,8-9,18-20H2,1H3.
What are the key properties of 3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole?
3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole has a molecular weight of 493.65 g/mol, XLogP of 5.50, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 23407965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).