4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride

C12H11ClF3N3O2S — CID 42633945

IUPAC4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
SMILESCCc1cc(C)c(S(=O)(=O)Cl)cc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C12H11ClF3N3O2S/c1-3-8-4-7(2)10(22(13,20)21)5-9(8)19-6-17-11(18-19)12(14,15)16/h4-6H,3H2,1-2H3
InChIKeyHYYYKFMDGAKDBN-UHFFFAOYSA-N
MW353.75 g/mol
LogP3.08
Rot. Bonds3

About 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride

4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride (PubChem CID 42633945) has the molecular formula C12H11ClF3N3O2S and a molecular weight of 353.75 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
PubChem CID42633945
Molecular FormulaC12H11ClF3N3O2S
Molecular Weight353.75 g/mol
Exact Mass353.02
IUPAC Name4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
SMILESCCc1cc(C)c(S(=O)(=O)Cl)cc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C12H11ClF3N3O2S/c1-3-8-4-7(2)10(22(13,20)21)5-9(8)19-6-17-11(18-19)12(14,15)16/h4-6H,3H2,1-2H3
InChIKeyHYYYKFMDGAKDBN-UHFFFAOYSA-N
XLogP3.08
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.75
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 42633757
4-Fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
CID 42633758
4-Fluoro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
CID 42633759
4-Chloro-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 42633760
1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 42633763
2,4-dimethyl-5-(3-trifluoromethyl-1H-1,2,4-triazol-1-yl)benzenesulfonyl chloride
CID 42633764
2,4-Dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
CID 42633942
2,4-dimethyl-5-(3-trifluoromethyl-1H-1,2,4-triazol-1-yl)thiophenol
CID 42633943
1-(2-Ethyl-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 42633944
4-Ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
CID 42633946
4-Ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenethiol
CID 42633947
2-Methyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 42633949

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The IUPAC name of 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride (CID 42633945) is 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride.
What is the SMILES notation for 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The canonical SMILES for 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride is CCc1cc(C)c(S(=O)(=O)Cl)cc1-n1cnc(C(F)(F)F)n1.
What is the InChIKey of 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The InChIKey is HYYYKFMDGAKDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3O2S/c1-3-8-4-7(2)10(22(13,20)21)5-9(8)19-6-17-11(18-19)12(14,15)16/h4-6H,3H2,1-2H3.
What are the key properties of 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride has a molecular weight of 353.75 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride is sourced from PubChem (CID 42633945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).