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

C25H25N3O3S2 — CID 23406938

IUPAC3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
SMILESO=S(=O)(Cc1nnc(SCCCCOc2ccccc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25N3O3S2/c29-33(30,23-16-8-3-9-17-23)20-24-26-27-25(28(24)21-12-4-1-5-13-21)32-19-11-10-18-31-22-14-6-2-7-15-22/h1-9,12-17H,10-11,18-20H2
InChIKeyYQVVQMNQTYNGDM-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.19
Rot. Bonds11

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

3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole (PubChem CID 23406938) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
PubChem CID23406938
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC Name3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
SMILESO=S(=O)(Cc1nnc(SCCCCOc2ccccc2)n1-c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25N3O3S2/c29-33(30,23-16-8-3-9-17-23)20-24-26-27-25(28(24)21-12-4-1-5-13-21)32-19-11-10-18-31-22-14-6-2-7-15-22/h1-9,12-17H,10-11,18-20H2
InChIKeyYQVVQMNQTYNGDM-UHFFFAOYSA-N
XLogP5.19
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.19
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-[(4-methylphenyl)sulfonylmethyl]-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole
CID 23407965
3-(benzenesulfonylmethyl)-4-phenyl-5-(3-phenylpropylsulfanyl)-1,2,4-triazole
CID 23406819
4-ethyl-3-[(4-methylphenyl)sulfonylmethyl]-5-(3-phenoxypropylsulfanyl)-1,2,4-triazole
CID 23407446
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 23406928
3-[2-(2-chlorophenoxy)ethylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazole
CID 23408015
3-(benzenesulfonylmethyl)-5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 23406812
3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 23406827
3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 23406690
4-methyl-3-[4-(3-methylphenoxy)butylsulfanyl]-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole
CID 23407193
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
2-phenoxyethyl 2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23406154

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole (CID 23406938) is 3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole is O=S(=O)(Cc1nnc(SCCCCOc2ccccc2)n1-c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole?
The InChIKey is YQVVQMNQTYNGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c29-33(30,23-16-8-3-9-17-23)20-24-26-27-25(28(24)21-12-4-1-5-13-21)32-19-11-10-18-31-22-14-6-2-7-15-22/h1-9,12-17H,10-11,18-20H2.
What are the key properties of 3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole?
3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole has a molecular weight of 479.63 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-5-(4-phenoxybutylsulfanyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 23406938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).