3-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

C18H19FN4O2S2 — CID 2450464

IUPAC3-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCCSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C18H19FN4O2S2/c1-4-26-18-21-20-17(23(18)15-10-8-14(19)9-11-15)13-6-5-7-16(12-13)27(24,25)22(2)3/h5-12H,4H2,1-3H3
InChIKeyKIJVBHFFDQOFQK-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.44
Rot. Bonds6

About 3-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2450464) has the molecular formula C18H19FN4O2S2 and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID2450464
Molecular FormulaC18H19FN4O2S2
Molecular Weight406.51 g/mol
Exact Mass406.09
IUPAC Name3-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCCSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C18H19FN4O2S2/c1-4-26-18-21-20-17(23(18)15-10-8-14(19)9-11-15)13-6-5-7-16(12-13)27(24,25)22(2)3/h5-12H,4H2,1-3H3
InChIKeyKIJVBHFFDQOFQK-UHFFFAOYSA-N
XLogP3.44
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-{[4-(4-fluorophenyl)-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 2385840
2-{4-(2,4-Dimethyl-phenyl)-5-[4-(piperidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1431538
{5-[4-(Morpholine-4-sulfonyl)-phenyl]-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid ethyl ester
CID 648726
N-[4-(5-Cyanomethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenyl]-4-methyl-benzenesulfonamide
CID 653981
2-{4-Phenyl-5-[4-(piperidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1154699
N,N-diethyl-3-[5-(ethylthio)-4-(phenylmethyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 2547678
3-[4-benzyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2547683
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4870009
3-[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)ethylsulfanyl]-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide;oxalic acid
CID 16196706
1-((3-(5-((Difluoromethyl)thio)-4-phenyl-4H-1,2,4-triazol-3-yl)phenyl)sulfonyl)piperidine
CID 3000048
3-[4-benzyl-5-(1-cyanoethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 3000155
(3R,5S)-5-(5-Methylsulfanyl-4-phenyl-4H-[1,2,4]triazol-3-yl)-1-(4-propyl-benzenesulfonyl)-pyrrolidine-3-thiol
CID 44293117

Frequently Asked Questions

What is the IUPAC name of 3-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 2450464) is 3-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is CCSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1ccc(F)cc1.
What is the InChIKey of 3-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is KIJVBHFFDQOFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2S2/c1-4-26-18-21-20-17(23(18)15-10-8-14(19)9-11-15)13-6-5-7-16(12-13)27(24,25)22(2)3/h5-12H,4H2,1-3H3.
What are the key properties of 3-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 406.51 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2450464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).