3-(benzenesulfonylmethyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

C19H17Cl2N3O2S2 — CID 23406558

IUPAC3-(benzenesulfonylmethyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CS(=O)(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N3O2S2/c1-2-10-24-18(13-28(25,26)15-6-4-3-5-7-15)22-23-19(24)27-12-14-8-9-16(20)17(21)11-14/h2-9,11H,1,10,12-13H2
InChIKeyONKNVYNVAACABM-UHFFFAOYSA-N
MW454.40 g/mol
LogP5.04
Rot. Bonds8

About 3-(benzenesulfonylmethyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole

3-(benzenesulfonylmethyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (PubChem CID 23406558) has the molecular formula C19H17Cl2N3O2S2 and a molecular weight of 454.40 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
PubChem CID23406558
Molecular FormulaC19H17Cl2N3O2S2
Molecular Weight454.40 g/mol
Exact Mass453.01
IUPAC Name3-(benzenesulfonylmethyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
SMILESC=CCn1c(CS(=O)(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N3O2S2/c1-2-10-24-18(13-28(25,26)15-6-4-3-5-7-15)22-23-19(24)27-12-14-8-9-16(20)17(21)11-14/h2-9,11H,1,10,12-13H2
InChIKeyONKNVYNVAACABM-UHFFFAOYSA-N
XLogP5.04
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 23406565
2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 23406634
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 23407712
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 23407710
3-(benzenesulfonylmethyl)-5-[3-(4-methoxyphenoxy)propylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 23406690
3-ethylsulfanyl-5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazole
CID 23407582
3-(benzenesulfonylmethyl)-5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 23406827
3-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazole
CID 17304264
4-(benzenesulfonylmethyl)-1,2-dichlorobenzene
CID 10968615
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[1-(2-methoxyphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 43869201
2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylacetamide
CID 23407691
3-[(4-chlorophenyl)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 17302957

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The IUPAC name of 3-(benzenesulfonylmethyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole (CID 23406558) is 3-(benzenesulfonylmethyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The canonical SMILES for 3-(benzenesulfonylmethyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is C=CCn1c(CS(=O)(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
The InChIKey is ONKNVYNVAACABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S2/c1-2-10-24-18(13-28(25,26)15-6-4-3-5-7-15)22-23-19(24)27-12-14-8-9-16(20)17(21)11-14/h2-9,11H,1,10,12-13H2.
What are the key properties of 3-(benzenesulfonylmethyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole?
3-(benzenesulfonylmethyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole has a molecular weight of 454.40 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole is sourced from PubChem (CID 23406558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).