5-[2-(4-methoxyphenyl)ethenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole

C19H16F3N3O3S — CID 69351791

IUPAC5-[2-(4-methoxyphenyl)ethenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCOc1ccc(C=Cc2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H16F3N3O3S/c1-28-15-8-3-13(4-9-15)5-12-17-23-18(19(20,21)22)24-25(17)14-6-10-16(11-7-14)29(2,26)27/h3-12H,1-2H3
InChIKeyCKIVWXPUUFETBF-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.87
Rot. Bonds5

About 5-[2-(4-methoxyphenyl)ethenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole

5-[2-(4-methoxyphenyl)ethenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 69351791) has the molecular formula C19H16F3N3O3S and a molecular weight of 423.42 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenyl)ethenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-[2-(4-methoxyphenyl)ethenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID69351791
Molecular FormulaC19H16F3N3O3S
Molecular Weight423.42 g/mol
Exact Mass423.09
IUPAC Name5-[2-(4-methoxyphenyl)ethenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCOc1ccc(C=Cc2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C19H16F3N3O3S/c1-28-15-8-3-13(4-9-15)5-12-17-23-18(19(20,21)22)24-25(17)14-6-10-16(11-7-14)29(2,26)27/h3-12H,1-2H3
InChIKeyCKIVWXPUUFETBF-UHFFFAOYSA-N
XLogP3.87
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenyl)ethenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 5-[2-(4-methoxyphenyl)ethenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (CID 69351791) is 5-[2-(4-methoxyphenyl)ethenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 5-[2-(4-methoxyphenyl)ethenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 5-[2-(4-methoxyphenyl)ethenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is COc1ccc(C=Cc2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 5-[2-(4-methoxyphenyl)ethenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is CKIVWXPUUFETBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O3S/c1-28-15-8-3-13(4-9-15)5-12-17-23-18(19(20,21)22)24-25(17)14-6-10-16(11-7-14)29(2,26)27/h3-12H,1-2H3.
What are the key properties of 5-[2-(4-methoxyphenyl)ethenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
5-[2-(4-methoxyphenyl)ethenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 423.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxyphenyl)ethenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 69351791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).