3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole

C24H23N3O2S2 — CID 23406819

IUPAC3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
SMILESO=S(=O)(Cc1nnc(SCCCc2ccccc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23N3O2S2/c28-31(29,22-16-8-3-9-17-22)19-23-25-26-24(27(23)21-14-6-2-7-15-21)30-18-10-13-20-11-4-1-5-12-20/h1-9,11-12,14-17H,10,13,18-19H2
InChIKeyCPNCKQXDUXUFDG-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.97
Rot. Bonds9

About 3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole

3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole (PubChem CID 23406819) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
PubChem CID23406819
Molecular FormulaC24H23N3O2S2
Molecular Weight449.60 g/mol
Exact Mass449.12
IUPAC Name3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
SMILESO=S(=O)(Cc1nnc(SCCCc2ccccc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C24H23N3O2S2/c28-31(29,22-16-8-3-9-17-22)19-23-25-26-24(27(23)21-14-6-2-7-15-21)30-18-10-13-20-11-4-1-5-12-20/h1-9,11-12,14-17H,10,13,18-19H2
InChIKeyCPNCKQXDUXUFDG-UHFFFAOYSA-N
XLogP4.97
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 23406827
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 23406928
3-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
CID 23407965
3-(benzenesulfonylmethyl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 23406812
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 23406962
N-(4-acetamidophenyl)-2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23406982
1-[2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
CID 23407856
3-[(4-fluorophenyl)methylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23407850
3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23408015
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 23406874
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 23406973

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole?
The IUPAC name of 3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole (CID 23406819) is 3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole?
The canonical SMILES for 3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole is O=S(=O)(Cc1nnc(SCCCc2ccccc2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole?
The InChIKey is CPNCKQXDUXUFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c28-31(29,22-16-8-3-9-17-22)19-23-25-26-24(27(23)21-14-6-2-7-15-21)30-18-10-13-20-11-4-1-5-12-20/h1-9,11-12,14-17H,10,13,18-19H2.
What are the key properties of 3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole?
3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole has a molecular weight of 449.60 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole is sourced from PubChem (CID 23406819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).