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

C11H9ClF3N3O2S — CID 42633764

IUPAC2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)cc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C11H9ClF3N3O2S/c1-6-3-7(2)9(21(12,19)20)4-8(6)18-5-16-10(17-18)11(13,14)15/h3-5H,1-2H3
InChIKeyNYWXPQZDCZEVNH-UHFFFAOYSA-N
MW339.73 g/mol
LogP2.83
Rot. Bonds2

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

2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride (PubChem CID 42633764) has the molecular formula C11H9ClF3N3O2S and a molecular weight of 339.73 g/mol. Its IUPAC name is 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
PubChem CID42633764
Molecular FormulaC11H9ClF3N3O2S
Molecular Weight339.73 g/mol
Exact Mass339.01
IUPAC Name2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)cc1-n1cnc(C(F)(F)F)n1
InChIInChI=1S/C11H9ClF3N3O2S/c1-6-3-7(2)9(21(12,19)20)4-8(6)18-5-16-10(17-18)11(13,14)15/h3-5H,1-2H3
InChIKeyNYWXPQZDCZEVNH-UHFFFAOYSA-N
XLogP2.83
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The IUPAC name of 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride (CID 42633764) is 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride.
What is the SMILES notation for 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The canonical SMILES for 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride is Cc1cc(C)c(S(=O)(=O)Cl)cc1-n1cnc(C(F)(F)F)n1.
What is the InChIKey of 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The InChIKey is NYWXPQZDCZEVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3O2S/c1-6-3-7(2)9(21(12,19)20)4-8(6)18-5-16-10(17-18)11(13,14)15/h3-5H,1-2H3.
What are the key properties of 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride has a molecular weight of 339.73 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride is sourced from PubChem (CID 42633764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).