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

C17H17FN4O2S — CID 22772226

IUPAC4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1
InChIInChI=1S/C17H17FN4O2S/c1-2-13-6-8-16(9-7-13)25(23,24)21-17-19-12-22(20-17)11-14-4-3-5-15(18)10-14/h3-10,12H,2,11H2,1H3,(H,20,21)
InChIKeyKIHKPYYYSXBPJN-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.83
Rot. Bonds6

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

4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 22772226) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID22772226
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC Name4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1
InChIInChI=1S/C17H17FN4O2S/c1-2-13-6-8-16(9-7-13)25(23,24)21-17-19-12-22(20-17)11-14-4-3-5-15(18)10-14/h3-10,12H,2,11H2,1H3,(H,20,21)
InChIKeyKIHKPYYYSXBPJN-UHFFFAOYSA-N
XLogP2.83
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethoxy-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772225
2,4-difluoro-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22772240
4-butyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771728
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771721
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 22772069
N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-4-propan-2-ylbenzenesulfonamide
CID 22771727
1-ethyl-3-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 17282112
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771811
3,4-dimethoxy-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide
CID 22771737
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]naphthalene-2-sulfonamide
CID 22771997
4-bromo-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzenesulfonamide
CID 22205529
4-methoxy-N-[1-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 51109070

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide (CID 22772226) is 4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is CCc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1.
What is the InChIKey of 4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is KIHKPYYYSXBPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c1-2-13-6-8-16(9-7-13)25(23,24)21-17-19-12-22(20-17)11-14-4-3-5-15(18)10-14/h3-10,12H,2,11H2,1H3,(H,20,21).
What are the key properties of 4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide?
4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 360.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 22772226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).