2,4,6-trimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide

C19H19F3N4O2S — CID 22771800

IUPAC2,4,6-trimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)c(C)c1
InChIInChI=1S/C19H19F3N4O2S/c1-12-7-13(2)17(14(3)8-12)29(27,28)25-18-23-11-26(24-18)10-15-5-4-6-16(9-15)19(20,21)22/h4-9,11H,10H2,1-3H3,(H,24,25)
InChIKeyJLANKBNARZBAHN-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.07
Rot. Bonds5

About 2,4,6-trimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide

2,4,6-trimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 22771800) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID22771800
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC Name2,4,6-trimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)c(C)c1
InChIInChI=1S/C19H19F3N4O2S/c1-12-7-13(2)17(14(3)8-12)29(27,28)25-18-23-11-26(24-18)10-15-5-4-6-16(9-15)19(20,21)22/h4-9,11H,10H2,1-3H3,(H,24,25)
InChIKeyJLANKBNARZBAHN-UHFFFAOYSA-N
XLogP4.07
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-3-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyrazole-4-sulfonamide
CID 22771804
N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]thiophene-2-sulfonamide
CID 22771789
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771721
N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide
CID 4775772
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-propan-2-ylbenzenesulfonamide
CID 22771727
2,5-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzenesulfonamide
CID 5258146
4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772226
4-chloro-N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,5-dimethylbenzenesulfonamide
CID 22772098
2,4-difluoro-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772240
3,4-dimethoxy-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771737
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22771837
4-ethoxy-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772225

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (CID 22771800) is 2,4,6-trimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2ncn(Cc3cccc(C(F)(F)F)c3)n2)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is JLANKBNARZBAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c1-12-7-13(2)17(14(3)8-12)29(27,28)25-18-23-11-26(24-18)10-15-5-4-6-16(9-15)19(20,21)22/h4-9,11H,10H2,1-3H3,(H,24,25).
What are the key properties of 2,4,6-trimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
2,4,6-trimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 424.45 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 22771800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).