N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

C25H22F4N4O2S2 — CID 42750533

IUPACN-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(-n2c(SCc3ccc(F)cc3)nnc2C(C)NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H22F4N4O2S2/c1-16-6-12-21(13-7-16)33-23(30-31-24(33)36-15-18-8-10-20(26)11-9-18)17(2)32-37(34,35)22-5-3-4-19(14-22)25(27,28)29/h3-14,17,32H,15H2,1-2H3
InChIKeyWPEDBEIMNPAAFL-UHFFFAOYSA-N
MW550.60 g/mol
LogP6.07
Rot. Bonds8

About N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide

N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 42750533) has the molecular formula C25H22F4N4O2S2 and a molecular weight of 550.60 g/mol. Its IUPAC name is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID42750533
Molecular FormulaC25H22F4N4O2S2
Molecular Weight550.60 g/mol
Exact Mass550.11
IUPAC NameN-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(-n2c(SCc3ccc(F)cc3)nnc2C(C)NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H22F4N4O2S2/c1-16-6-12-21(13-7-16)33-23(30-31-24(33)36-15-18-8-10-20(26)11-9-18)17(2)32-37(34,35)22-5-3-4-19(14-22)25(27,28)29/h3-14,17,32H,15H2,1-2H3
InChIKeyWPEDBEIMNPAAFL-UHFFFAOYSA-N
XLogP6.07
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.60
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 3269401
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]naphthalene-2-sulfonamide
CID 4273930
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 42750529
N-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 4693672
4-bromo-N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 3632970
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-phenylurea
CID 3947802
1-[1-[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 4240411
4-(4-fluorophenyl)-3-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 126101237
4-bromo-N-[1-[4-(4-methylphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 42753474
1-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]-2-phenylethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42659351
N-[[5-benzylsulfanyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-fluorobenzenesulfonamide
CID 3616206
N-[1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 42753361

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 42750533) is N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1ccc(-n2c(SCc3ccc(F)cc3)nnc2C(C)NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WPEDBEIMNPAAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O2S2/c1-16-6-12-21(13-7-16)33-23(30-31-24(33)36-15-18-8-10-20(26)11-9-18)17(2)32-37(34,35)22-5-3-4-19(14-22)25(27,28)29/h3-14,17,32H,15H2,1-2H3.
What are the key properties of N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide?
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 550.60 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 42750533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).