5-[[3-butyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylbenzenesulfonamide

C26H24F3N5O5S — CID 67835503

IUPAC5-[[3-butyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylbenzenesulfonamide
SMILESCCCCc1nn(-c2ccc([N+](=O)[O-])cc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2)c(S(N)(=O)=O)c1
InChIInChI=1S/C26H24F3N5O5S/c1-2-3-9-24-31-33(22-13-11-19(34(36)37)15-21(22)26(27,28)29)25(35)32(24)16-17-10-12-20(18-7-5-4-6-8-18)23(14-17)40(30,38)39/h4-8,10-15H,2-3,9,16H2,1H3,(H2,30,38,39)
InChIKeyCFDFZPKUKBJDGQ-UHFFFAOYSA-N
MW575.57 g/mol
LogP4.67
Rot. Bonds9

About 5-[[3-butyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylbenzenesulfonamide

5-[[3-butyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylbenzenesulfonamide (PubChem CID 67835503) has the molecular formula C26H24F3N5O5S and a molecular weight of 575.57 g/mol. Its IUPAC name is 5-[[3-butyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[3-butyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylbenzenesulfonamide
PubChem CID67835503
Molecular FormulaC26H24F3N5O5S
Molecular Weight575.57 g/mol
Exact Mass575.15
IUPAC Name5-[[3-butyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylbenzenesulfonamide
SMILESCCCCc1nn(-c2ccc([N+](=O)[O-])cc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2)c(S(N)(=O)=O)c1
InChIInChI=1S/C26H24F3N5O5S/c1-2-3-9-24-31-33(22-13-11-19(34(36)37)15-21(22)26(27,28)29)25(35)32(24)16-17-10-12-20(18-7-5-4-6-8-18)23(14-17)40(30,38)39/h4-8,10-15H,2-3,9,16H2,1H3,(H2,30,38,39)
InChIKeyCFDFZPKUKBJDGQ-UHFFFAOYSA-N
XLogP4.67
TPSA143.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide
CID 10393533
N-(benzenesulfonyl)-2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenesulfonamide
CID 10349512
[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamic acid
CID 151022583
tert-butyl N-[2-[4-[[3-butyl-1-(2-chloro-5-nitrophenyl)-5-oxo-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylcarbamate
CID 10054925
N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 10032850
N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 10233056
5-butyl-2-(4-nitrophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
CID 14956747
N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-2-chloropyridine-3-carboxamide
CID 10417031
N-[4-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 10009288
2-[4-[[3-butyl-5-cyano-1-[5-nitro-2-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide
CID 19783170
3-chloro-N-[2-[4-[[5-oxo-3-pentyl-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonylthiophene-2-carboxamide
CID 10169183
N-[4-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-3-methylthiophene-2-carboxamide
CID 10326971

Frequently Asked Questions

What is the IUPAC name of 5-[[3-butyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylbenzenesulfonamide?
The IUPAC name of 5-[[3-butyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylbenzenesulfonamide (CID 67835503) is 5-[[3-butyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylbenzenesulfonamide.
What is the SMILES notation for 5-[[3-butyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylbenzenesulfonamide?
The canonical SMILES for 5-[[3-butyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylbenzenesulfonamide is CCCCc1nn(-c2ccc([N+](=O)[O-])cc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2)c(S(N)(=O)=O)c1.
What is the InChIKey of 5-[[3-butyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylbenzenesulfonamide?
The InChIKey is CFDFZPKUKBJDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O5S/c1-2-3-9-24-31-33(22-13-11-19(34(36)37)15-21(22)26(27,28)29)25(35)32(24)16-17-10-12-20(18-7-5-4-6-8-18)23(14-17)40(30,38)39/h4-8,10-15H,2-3,9,16H2,1H3,(H2,30,38,39).
What are the key properties of 5-[[3-butyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylbenzenesulfonamide?
5-[[3-butyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylbenzenesulfonamide has a molecular weight of 575.57 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-butyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]methyl]-2-phenylbenzenesulfonamide is sourced from PubChem (CID 67835503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).