N-[3-(2H-triazol-4-yl)pentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide

C20H21F3N4O2S — CID 24823027

IUPACN-[3-(2H-triazol-4-yl)pentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCCC(CC)(NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1cn[nH]n1
InChIInChI=1S/C20H21F3N4O2S/c1-3-19(4-2,18-13-24-27-25-18)26-30(28,29)17-11-7-15(8-12-17)14-5-9-16(10-6-14)20(21,22)23/h5-13,26H,3-4H2,1-2H3,(H,24,25,27)
InChIKeyQBCHEDRFBHWSSL-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.48
Rot. Bonds7

About N-[3-(2H-triazol-4-yl)pentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide

N-[3-(2H-triazol-4-yl)pentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 24823027) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[3-(2H-triazol-4-yl)pentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2H-triazol-4-yl)pentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID24823027
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC NameN-[3-(2H-triazol-4-yl)pentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCCC(CC)(NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1cn[nH]n1
InChIInChI=1S/C20H21F3N4O2S/c1-3-19(4-2,18-13-24-27-25-18)26-30(28,29)17-11-7-15(8-12-17)14-5-9-16(10-6-14)20(21,22)23/h5-13,26H,3-4H2,1-2H3,(H,24,25,27)
InChIKeyQBCHEDRFBHWSSL-UHFFFAOYSA-N
XLogP4.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Methylphenyl)sulfonyl-5-[4-(trifluoromethyl)phenyl]triazole
CID 102112884
4-[2-(Cyclopropylidenemethyl)-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)sulfonyltriazole
CID 135073829
4-[2-(Cyclopropylidenemethyl)-6-fluorophenyl]-1-(4-methylphenyl)sulfonyltriazole
CID 135073955
4-methyl-N-(4-phenyltriazol-1-yl)benzenesulfonamide
CID 13553896
4-(4-Methylphenyl)-1-[(4-methylphenyl)sulfonyl]-1 h-1,2,3-triazole
CID 53235743
N-((1H-1,2,3-triazol-5-yl)methyl)-4'-(trifluoromethyl)biphenyl-4-sulfonamide
CID 24822863
N-((1H-1,2,3-triazol-5-yl)methyl)-4'-(fluoro)biphenyl-4-sulfonamide
CID 24822866
n-(2-(1h-1,2,3-Triazol-5-yl)propan-2-yl)-4'-(trifluoromethyl) biphenyl-4-sulfonamide
CID 24823026
n-(2-(4-Bromo-1h-1,2,3-triazol-5-yl)propan-2-yl)-4'-(trifluoromethyl)biphenyl-4-sulfonamide
CID 24823183
n-(2-(1h-1,2,3-Triazol-5-yl)propan-2-yl)-n-(2-methoxyethyl)-4'-(trifluoromethyl)biphenyl-4-sulfonamide
CID 24823184
n-(2-(1h-1,2,3-Triazol-5-yl)propan-2-yl)-n-(2-morpholinoethyl)-4'-(trifluoromethyl)biphenyl-4-sulfonamide
CID 24823185
1-Tosyl-4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazole
CID 25242131

Frequently Asked Questions

What is the IUPAC name of N-[3-(2H-triazol-4-yl)pentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[3-(2H-triazol-4-yl)pentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 24823027) is N-[3-(2H-triazol-4-yl)pentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-(2H-triazol-4-yl)pentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-(2H-triazol-4-yl)pentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is CCC(CC)(NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1cn[nH]n1.
What is the InChIKey of N-[3-(2H-triazol-4-yl)pentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is QBCHEDRFBHWSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-3-19(4-2,18-13-24-27-25-18)26-30(28,29)17-11-7-15(8-12-17)14-5-9-16(10-6-14)20(21,22)23/h5-13,26H,3-4H2,1-2H3,(H,24,25,27).
What are the key properties of N-[3-(2H-triazol-4-yl)pentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
N-[3-(2H-triazol-4-yl)pentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 438.48 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2H-triazol-4-yl)pentan-3-yl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 24823027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).