5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride

C11H9F5N4O2S — CID 87455037

IUPAC5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride
SMILESCCc1cc(F)c(-n2nc(C(F)(F)F)nc2N)cc1S(=O)(=O)F
InChIInChI=1S/C11H9F5N4O2S/c1-2-5-3-6(12)7(4-8(5)23(16,21)22)20-10(17)18-9(19-20)11(13,14)15/h3-4H,2H2,1H3,(H2,17,18,19)
InChIKeyJFIVXZQGBNESHK-UHFFFAOYSA-N
MW356.28 g/mol
LogP2.23
Rot. Bonds3

About 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride

5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride (PubChem CID 87455037) has the molecular formula C11H9F5N4O2S and a molecular weight of 356.28 g/mol. Its IUPAC name is 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride.

Molecular Properties

Compound Name5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride
PubChem CID87455037
Molecular FormulaC11H9F5N4O2S
Molecular Weight356.28 g/mol
Exact Mass356.04
IUPAC Name5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride
SMILESCCc1cc(F)c(-n2nc(C(F)(F)F)nc2N)cc1S(=O)(=O)F
InChIInChI=1S/C11H9F5N4O2S/c1-2-5-3-6(12)7(4-8(5)23(16,21)22)20-10(17)18-9(19-20)11(13,14)15/h3-4H,2H2,1H3,(H2,17,18,19)
InChIKeyJFIVXZQGBNESHK-UHFFFAOYSA-N
XLogP2.23
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride
CID 87455727
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-propan-2-ylbenzenesulfonyl chloride
CID 87455534
2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride
CID 174714241
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-cyclopropyl-2-methylbenzenesulfonyl fluoride
CID 87455796
2-[2-fluoro-5-(2-fluoroethylsulfinyl)-4-methylphenyl]-5-(trifluoromethyl)-1,2,4-triazol-3-amine
CID 90160016
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-methylphenol;1,1,1-trifluoro-2-(2,2,2-trifluoroethylsulfinyl)ethane
CID 159666447
2-(4-ethyl-2-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706558
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-propan-2-ylbenzenesulfonyl chloride
CID 87455344
2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174714238
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-chloro-2-cyclopropylbenzenesulfonic acid;hydrofluoride
CID 174644707
2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706557
2-(2-cyclopropyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174714305

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride?
The IUPAC name of 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride (CID 87455037) is 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride.
What is the SMILES notation for 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride?
The canonical SMILES for 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride is CCc1cc(F)c(-n2nc(C(F)(F)F)nc2N)cc1S(=O)(=O)F.
What is the InChIKey of 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride?
The InChIKey is JFIVXZQGBNESHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5N4O2S/c1-2-5-3-6(12)7(4-8(5)23(16,21)22)20-10(17)18-9(19-20)11(13,14)15/h3-4H,2H2,1H3,(H2,17,18,19).
What are the key properties of 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride?
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride has a molecular weight of 356.28 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride is sourced from PubChem (CID 87455037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).