3-bromo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide

C16H12BrF3N4O2S — CID 166322298

IUPAC3-bromo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1nc(-c2ccccc2)n[nH]1)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C16H12BrF3N4O2S/c17-12-6-11(16(18,19)20)7-13(8-12)27(25,26)21-9-14-22-15(24-23-14)10-4-2-1-3-5-10/h1-8,21H,9H2,(H,22,23,24)
InChIKeyRKRMEQOFPHMLEO-UHFFFAOYSA-N
MW461.26 g/mol
LogP3.73
Rot. Bonds5

About 3-bromo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide

3-bromo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 166322298) has the molecular formula C16H12BrF3N4O2S and a molecular weight of 461.26 g/mol. Its IUPAC name is 3-bromo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide
PubChem CID166322298
Molecular FormulaC16H12BrF3N4O2S
Molecular Weight461.26 g/mol
Exact Mass459.98
IUPAC Name3-bromo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1nc(-c2ccccc2)n[nH]1)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C16H12BrF3N4O2S/c17-12-6-11(16(18,19)20)7-13(8-12)27(25,26)21-9-14-22-15(24-23-14)10-4-2-1-3-5-10/h1-8,21H,9H2,(H,22,23,24)
InChIKeyRKRMEQOFPHMLEO-UHFFFAOYSA-N
XLogP3.73
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.26
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[(4-bromophenyl)methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 98000782
N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 53090258
3,5-bis(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3552945
N-(3-aminopropyl)-3-bromo-5-(trifluoromethyl)benzenesulfonamide
CID 119962038
N-methyl-1-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine
CID 82569022
N-[(6-bromo-2-pyridinyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 145433996
2-[(3-phenyl-1H-1,2,4-triazol-5-yl)methylsulfamoyl]cyclobutane-1-carboxylic acid
CID 166395286
3-bromo-5-(trifluoromethyl)benzenesulfonyl chloride
CID 2778610
N-[(3-bromophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 145434130
N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 3691784
N-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 2804037
N-[(3-bromo-5-chlorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 145433892

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide (CID 166322298) is 3-bromo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCc1nc(-c2ccccc2)n[nH]1)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is RKRMEQOFPHMLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N4O2S/c17-12-6-11(16(18,19)20)7-13(8-12)27(25,26)21-9-14-22-15(24-23-14)10-4-2-1-3-5-10/h1-8,21H,9H2,(H,22,23,24).
What are the key properties of 3-bromo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide?
3-bromo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 461.26 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 166322298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).