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

C12H11F4N3O2S — CID 42633946

IUPAC4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
SMILESCCc1cc(C)c(S(=O)(=O)F)cc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C12H11F4N3O2S/c1-3-8-4-7(2)10(22(16,20)21)5-9(8)19-6-17-11(18-19)12(13,14)15/h4-6H,3H2,1-2H3
InChIKeyTXUGGJYIVHUACA-UHFFFAOYSA-N
MW337.30 g/mol
LogP2.82
Rot. Bonds3

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

4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride (PubChem CID 42633946) has the molecular formula C12H11F4N3O2S and a molecular weight of 337.30 g/mol. Its IUPAC name is 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
PubChem CID42633946
Molecular FormulaC12H11F4N3O2S
Molecular Weight337.30 g/mol
Exact Mass337.05
IUPAC Name4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride
SMILESCCc1cc(C)c(S(=O)(=O)F)cc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C12H11F4N3O2S/c1-3-8-4-7(2)10(22(16,20)21)5-9(8)19-6-17-11(18-19)12(13,14)15/h4-6H,3H2,1-2H3
InChIKeyTXUGGJYIVHUACA-UHFFFAOYSA-N
XLogP2.82
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride?
The IUPAC name of 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride (CID 42633946) is 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride?
The canonical SMILES for 4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride is CCc1cc(C)c(S(=O)(=O)F)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 fluoride?
The InChIKey is TXUGGJYIVHUACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3O2S/c1-3-8-4-7(2)10(22(16,20)21)5-9(8)19-6-17-11(18-19)12(13,14)15/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 fluoride?
4-ethyl-2-methyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl fluoride has a molecular weight of 337.30 g/mol, XLogP of 2.82, 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 fluoride is sourced from PubChem (CID 42633946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).