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

C18H15F4N3O3S — CID 10025633

IUPAC5-(4-ethoxyphenyl)-1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCCOc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C18H15F4N3O3S/c1-3-28-13-7-4-11(5-8-13)16-23-17(18(20,21)22)24-25(16)12-6-9-15(14(19)10-12)29(2,26)27/h4-10H,3H2,1-2H3
InChIKeyZLXKYQRWLQWLKR-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.89
Rot. Bonds5

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

5-(4-ethoxyphenyl)-1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 10025633) has the molecular formula C18H15F4N3O3S and a molecular weight of 429.40 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID10025633
Molecular FormulaC18H15F4N3O3S
Molecular Weight429.40 g/mol
Exact Mass429.08
IUPAC Name5-(4-ethoxyphenyl)-1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCCOc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C18H15F4N3O3S/c1-3-28-13-7-4-11(5-8-13)16-23-17(18(20,21)22)24-25(16)12-6-9-15(14(19)10-12)29(2,26)27/h4-10H,3H2,1-2H3
InChIKeyZLXKYQRWLQWLKR-UHFFFAOYSA-N
XLogP3.89
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

PS-13 C-11
CID 138320044
4-[5-(4-Methoxyphenyl)tetrazol-1-yl]benzenesulfonamide
CID 57390392
5-(4-Methoxyphenyl)-1-(4-methylsulfonylphenyl)tetrazole
CID 57393944
PS-13
CID 22341583
3-(4-ethoxyphenyl)-5-(methylsulfanyl)-4-phenyl-4H-1,2,4-triazole
CID 3434085
4-Fluoro-N-{4-[3-(2-methoxyethoxy)-5-(4-methoxyphenyl)-1H-1,2,4-triazol-1-YL]phenyl}benzene-1-sulfonamide
CID 45970623
4-[5-(4-Methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzenesulfonamide
CID 9865597
5-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 9880724
1-(4-methoxy-phenyl)-5-(4-aminosulfonyl-phenyl)-3-trifluoromethyl-1H-1,2,4-triazole
CID 9908822
5-(1,3-Benzodioxol-5-yl)-1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 9954345
4-[3-Ethoxy-5-(3-fluoro-4-methoxyphenyl)-1,2,4-triazol-1-yl]benzenesulfonamide
CID 9977813
4-[5-(3-Fluoro-4-methoxyphenyl)-3-methoxy-1,2,4-triazol-1-yl]benzenesulfonamide
CID 9999695

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 5-(4-ethoxyphenyl)-1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (CID 10025633) is 5-(4-ethoxyphenyl)-1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 5-(4-ethoxyphenyl)-1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 5-(4-ethoxyphenyl)-1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is CCOc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)c(F)c2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is ZLXKYQRWLQWLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O3S/c1-3-28-13-7-4-11(5-8-13)16-23-17(18(20,21)22)24-25(16)12-6-9-15(14(19)10-12)29(2,26)27/h4-10H,3H2,1-2H3.
What are the key properties of 5-(4-ethoxyphenyl)-1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
5-(4-ethoxyphenyl)-1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 429.40 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-1-(3-fluoro-4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 10025633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).