N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-dimethylbenzenesulfonamide

C17H17FN4O2S — CID 22771690

IUPACN-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncn(Cc3ccccc3F)n2)cc1C
InChIInChI=1S/C17H17FN4O2S/c1-12-7-8-15(9-13(12)2)25(23,24)21-17-19-11-22(20-17)10-14-5-3-4-6-16(14)18/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeyLUEDJLYYEYGXCJ-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.88
Rot. Bonds5

About N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-dimethylbenzenesulfonamide

N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-dimethylbenzenesulfonamide (PubChem CID 22771690) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-dimethylbenzenesulfonamide
PubChem CID22771690
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC NameN-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ncn(Cc3ccccc3F)n2)cc1C
InChIInChI=1S/C17H17FN4O2S/c1-12-7-8-15(9-13(12)2)25(23,24)21-17-19-11-22(20-17)10-14-5-3-4-6-16(14)18/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeyLUEDJLYYEYGXCJ-UHFFFAOYSA-N
XLogP2.88
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 4770418
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22771717
N-(2-fluorophenyl)-3,4-dimethylbenzenesulfonamide
CID 17377370
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]naphthalene-2-sulfonamide
CID 4775494
1-[(2-fluorophenyl)methyl]-3-methyl-1,2,4-triazole
CID 172850572
N-(1-benzyl-1,2,4-triazol-3-yl)-2,5-dimethylbenzenesulfonamide
CID 4775772
1,5-dimethyl-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-4-sulfonamide
CID 22772134
N-(1-benzyl-1,2,4-triazol-3-yl)-4-chlorobenzenesulfonamide
CID 19581941
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,4-dimethylbenzenesulfonamide
CID 22204982
3-fluoro-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 39620815
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771721
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzenesulfonamide
CID 22203546

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-dimethylbenzenesulfonamide (CID 22771690) is N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ncn(Cc3ccccc3F)n2)cc1C.
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is LUEDJLYYEYGXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c1-12-7-8-15(9-13(12)2)25(23,24)21-17-19-11-22(20-17)10-14-5-3-4-6-16(14)18/h3-9,11H,10H2,1-2H3,(H,20,21).
What are the key properties of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-dimethylbenzenesulfonamide?
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 360.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 22771690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).