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

C13H14F4N4O2S — CID 87455727

IUPAC5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride
SMILESCCc1cc(CC)c(S(=O)(=O)F)cc1-n1nc(C(F)(F)F)nc1N
InChIInChI=1S/C13H14F4N4O2S/c1-3-7-5-8(4-2)10(24(17,22)23)6-9(7)21-12(18)19-11(20-21)13(14,15)16/h5-6H,3-4H2,1-2H3,(H2,18,19,20)
InChIKeyKUDCWWXTPIUPCC-UHFFFAOYSA-N
MW366.34 g/mol
LogP2.65
Rot. Bonds4

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

5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride (PubChem CID 87455727) has the molecular formula C13H14F4N4O2S and a molecular weight of 366.34 g/mol. Its IUPAC name is 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride
PubChem CID87455727
Molecular FormulaC13H14F4N4O2S
Molecular Weight366.34 g/mol
Exact Mass366.08
IUPAC Name5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride
SMILESCCc1cc(CC)c(S(=O)(=O)F)cc1-n1nc(C(F)(F)F)nc1N
InChIInChI=1S/C13H14F4N4O2S/c1-3-7-5-8(4-2)10(24(17,22)23)6-9(7)21-12(18)19-11(20-21)13(14,15)16/h5-6H,3-4H2,1-2H3,(H2,18,19,20)
InChIKeyKUDCWWXTPIUPCC-UHFFFAOYSA-N
XLogP2.65
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-ethyl-4-fluorobenzenesulfonyl fluoride
CID 87455037
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-(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
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-4-fluoro-2-propan-2-ylbenzenesulfonyl chloride
CID 87455534
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-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-(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]-2,4-diethylbenzenesulfonyl fluoride?
The IUPAC name of 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride (CID 87455727) is 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride.
What is the SMILES notation for 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride?
The canonical SMILES for 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride is CCc1cc(CC)c(S(=O)(=O)F)cc1-n1nc(C(F)(F)F)nc1N.
What is the InChIKey of 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride?
The InChIKey is KUDCWWXTPIUPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N4O2S/c1-3-7-5-8(4-2)10(24(17,22)23)6-9(7)21-12(18)19-11(20-21)13(14,15)16/h5-6H,3-4H2,1-2H3,(H2,18,19,20).
What are the key properties of 5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride?
5-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2,4-diethylbenzenesulfonyl fluoride has a molecular weight of 366.34 g/mol, XLogP of 2.65, 4 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]-2,4-diethylbenzenesulfonyl fluoride is sourced from PubChem (CID 87455727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).