1-(4-ethoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole

C18H16F3N3O3S — CID 15491018

IUPAC1-(4-ethoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCCOc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H16F3N3O3S/c1-3-27-14-8-6-13(7-9-14)24-16(22-17(23-24)18(19,20)21)12-4-10-15(11-5-12)28(2,25)26/h4-11H,3H2,1-2H3
InChIKeyMBDXVCKRNKDALF-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.76
Rot. Bonds5

About 1-(4-ethoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole

1-(4-ethoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 15491018) has the molecular formula C18H16F3N3O3S and a molecular weight of 411.41 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID15491018
Molecular FormulaC18H16F3N3O3S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC Name1-(4-ethoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCCOc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H16F3N3O3S/c1-3-27-14-8-6-13(7-9-14)24-16(22-17(23-24)18(19,20)21)12-4-10-15(11-5-12)28(2,25)26/h4-11H,3H2,1-2H3
InChIKeyMBDXVCKRNKDALF-UHFFFAOYSA-N
XLogP3.76
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-(4-ethoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (CID 15491018) is 1-(4-ethoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-ethoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-ethoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is CCOc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is MBDXVCKRNKDALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S/c1-3-27-14-8-6-13(7-9-14)24-16(22-17(23-24)18(19,20)21)12-4-10-15(11-5-12)28(2,25)26/h4-11H,3H2,1-2H3.
What are the key properties of 1-(4-ethoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
1-(4-ethoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 411.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 15491018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).