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

C20H24N4O2S2 — CID 78763342

IUPAC3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
SMILESCCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nnc1-c1cccc(C)c1
InChIInChI=1S/C20H24N4O2S2/c1-5-24-19(17-10-6-8-15(2)12-17)21-22-20(24)27-14-16-9-7-11-18(13-16)28(25,26)23(3)4/h6-13H,5,14H2,1-4H3
InChIKeyGCFNHJGDOCVZMG-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.82
Rot. Bonds7

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

3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 78763342) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
PubChem CID78763342
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC Name3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
SMILESCCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nnc1-c1cccc(C)c1
InChIInChI=1S/C20H24N4O2S2/c1-5-24-19(17-10-6-8-15(2)12-17)21-22-20(24)27-14-16-9-7-11-18(13-16)28(25,26)23(3)4/h6-13H,5,14H2,1-4H3
InChIKeyGCFNHJGDOCVZMG-UHFFFAOYSA-N
XLogP3.82
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.82
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-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 30030168
3-[4-(2,2-dimethoxyethyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 55314433
3-(3-chloro-4-methylphenyl)-4-ethyl-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 21371423
methyl 4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 78763353
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
3-[4-amino-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2547196
3-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 4850778
3-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 17383820
N,N-diethyl-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78763258
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78858717
3-[5-butylsulfanyl-4-(2,2-dimethoxyethyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 18285965

Frequently Asked Questions

What is the IUPAC name of 3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide (CID 78763342) is 3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide is CCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nnc1-c1cccc(C)c1.
What is the InChIKey of 3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is GCFNHJGDOCVZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-5-24-19(17-10-6-8-15(2)12-17)21-22-20(24)27-14-16-9-7-11-18(13-16)28(25,26)23(3)4/h6-13H,5,14H2,1-4H3.
What are the key properties of 3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide?
3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 416.57 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 78763342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).