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

C22H19ClF6N6O2S — CID 160717896

IUPAC1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole;2,4-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.Cc1ccc(-n2cnc(C(F)(F)F)n2)c(C)c1
InChIInChI=1S/C11H9ClF3N3O2S.C11H10F3N3/c1-6-3-7(2)9(21(12,19)20)4-8(6)18-5-16-10(17-18)11(13,14)15;1-7-3-4-9(8(2)5-7)17-6-15-10(16-17)11(12,13)14/h3-5H,1-2H3;3-6H,1-2H3
InChIKeyRSSHWTANCYWPDV-UHFFFAOYSA-N
MW580.94 g/mol
LogP5.73
Rot. Bonds3

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

1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole;2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride (PubChem CID 160717896) has the molecular formula C22H19ClF6N6O2S and a molecular weight of 580.94 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole;2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole;2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
PubChem CID160717896
Molecular FormulaC22H19ClF6N6O2S
Molecular Weight580.94 g/mol
Exact Mass580.09
IUPAC Name1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole;2,4-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.Cc1ccc(-n2cnc(C(F)(F)F)n2)c(C)c1
InChIInChI=1S/C11H9ClF3N3O2S.C11H10F3N3/c1-6-3-7(2)9(21(12,19)20)4-8(6)18-5-16-10(17-18)11(13,14)15;1-7-3-4-9(8(2)5-7)17-6-15-10(16-17)11(12,13)14/h3-5H,1-2H3;3-6H,1-2H3
InChIKeyRSSHWTANCYWPDV-UHFFFAOYSA-N
XLogP5.73
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.94
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2,4-di(propan-2-yl)-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 87455467
1-[5-[[2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]phenyl]disulfanyl]-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51030104
2-ethyl-4-propan-2-yl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride
CID 87455382
2-(2,4-dimethylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174714238
1-[5-(2,2-difluoropropylsulfinyl)-2,4-dimethylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 58173239
1-[2-fluoro-4-methyl-5-(2,2,3,3,3-pentafluoropropylsulfinyl)phenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51030011
1-[5-(2,2-difluoroethylsulfanyl)-2-fluoro-4-methylphenyl]-3-(trifluoromethyl)-1,2,4-triazole
CID 51029918
1-(2,4-dimethylphenyl)pyrazole
CID 13066329
4-methyl-2-sulfanylbenzenesulfonyl chloride
CID 21419207
2-[5-amino-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-ethyl-4-methylbenzenesulfonyl chloride
CID 174714241
5-chloro-1-(2,4-dimethylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 43381634
2-(2-methyl-4-propan-2-ylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-amine;sulfuryl dichloride
CID 174706557

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole;2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole;2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride (CID 160717896) is 1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole;2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole;2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole;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.Cc1ccc(-n2cnc(C(F)(F)F)n2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole;2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
The InChIKey is RSSHWTANCYWPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3O2S.C11H10F3N3/c1-6-3-7(2)9(21(12,19)20)4-8(6)18-5-16-10(17-18)11(13,14)15;1-7-3-4-9(8(2)5-7)17-6-15-10(16-17)11(12,13)14/h3-5H,1-2H3;3-6H,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole;2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride?
1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole;2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride has a molecular weight of 580.94 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazole;2,4-dimethyl-5-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonyl chloride is sourced from PubChem (CID 160717896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).