4-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide

C17H15F3N4O2S — CID 10250128

IUPAC4-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChIInChI=1S/C17H15F3N4O2S/c1-10-3-4-12(9-11(10)2)15-22-16(17(18,19)20)23-24(15)13-5-7-14(8-6-13)27(21,25)26/h3-9H,1-2H3,(H2,21,25,26)
InChIKeyWZLHUXUDMWZCOK-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.22
Rot. Bonds3

About 4-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide

4-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 10250128) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 4-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID10250128
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name4-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChIInChI=1S/C17H15F3N4O2S/c1-10-3-4-12(9-11(10)2)15-22-16(17(18,19)20)23-24(15)13-5-7-14(8-6-13)27(21,25)26/h3-9H,1-2H3,(H2,21,25,26)
InChIKeyWZLHUXUDMWZCOK-UHFFFAOYSA-N
XLogP3.22
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide (CID 10250128) is 4-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide is Cc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1C.
What is the InChIKey of 4-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is WZLHUXUDMWZCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-10-3-4-12(9-11(10)2)15-22-16(17(18,19)20)23-24(15)13-5-7-14(8-6-13)27(21,25)26/h3-9H,1-2H3,(H2,21,25,26).
What are the key properties of 4-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 396.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10250128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).