3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide

C24H23ClN4O2S2 — CID 30030168

IUPAC3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)c1
InChIInChI=1S/C24H23ClN4O2S2/c1-28(2)33(30,31)22-10-6-9-19(15-22)17-32-24-27-26-23(20-11-13-21(25)14-12-20)29(24)16-18-7-4-3-5-8-18/h3-15H,16-17H2,1-2H3
InChIKeyGWZAURMZXUBPOM-UHFFFAOYSA-N
MW499.06 g/mol
LogP5.19
Rot. Bonds8

About 3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide

3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 30030168) has the molecular formula C24H23ClN4O2S2 and a molecular weight of 499.06 g/mol. Its IUPAC name is 3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID30030168
Molecular FormulaC24H23ClN4O2S2
Molecular Weight499.06 g/mol
Exact Mass498.10
IUPAC Name3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)c1
InChIInChI=1S/C24H23ClN4O2S2/c1-28(2)33(30,31)22-10-6-9-19(15-22)17-32-24-27-26-23(20-11-13-21(25)14-12-20)29(24)16-18-7-4-3-5-8-18/h3-15H,16-17H2,1-2H3
InChIKeyGWZAURMZXUBPOM-UHFFFAOYSA-N
XLogP5.19
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.06
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-3-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzenesulfonamide
CID 112778223
3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 78763342
6-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55479822
3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
CID 2969675
4-benzyl-3-[(4-chlorophenyl)methylsulfanyl]-5-(3,5-dinitrophenyl)-1,2,4-triazole
CID 155532682
4-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 7503609
3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 55314433
3-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 4850778
4-(4-benzyl-5-benzylsulfanyl-1,2,4-triazol-3-yl)pyridine
CID 4596790
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylquinazolin-4-one
CID 35431730
3-[[4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 55980174
3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 30396108

Frequently Asked Questions

What is the IUPAC name of 3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide (CID 30030168) is 3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccccc2)c1.
What is the InChIKey of 3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is GWZAURMZXUBPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2S2/c1-28(2)33(30,31)22-10-6-9-19(15-22)17-32-24-27-26-23(20-11-13-21(25)14-12-20)29(24)16-18-7-4-3-5-8-18/h3-15H,16-17H2,1-2H3.
What are the key properties of 3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 499.06 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 30030168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).