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

C17H13F4N3O3S — CID 22661041

IUPAC1-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C17H13F4N3O3S/c1-27-14-8-5-11(9-13(14)18)24-15(22-16(23-24)17(19,20)21)10-3-6-12(7-4-10)28(2,25)26/h3-9H,1-2H3
InChIKeyLOOHTIHBDQKBBI-UHFFFAOYSA-N
MW415.37 g/mol
LogP3.50
Rot. Bonds4

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

1-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 22661041) has the molecular formula C17H13F4N3O3S and a molecular weight of 415.37 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID22661041
Molecular FormulaC17H13F4N3O3S
Molecular Weight415.37 g/mol
Exact Mass415.06
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C17H13F4N3O3S/c1-27-14-8-5-11(9-13(14)18)24-15(22-16(23-24)17(19,20)21)10-3-6-12(7-4-10)28(2,25)26/h3-9H,1-2H3
InChIKeyLOOHTIHBDQKBBI-UHFFFAOYSA-N
XLogP3.50
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (CID 22661041) is 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is COc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is LOOHTIHBDQKBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O3S/c1-27-14-8-5-11(9-13(14)18)24-15(22-16(23-24)17(19,20)21)10-3-6-12(7-4-10)28(2,25)26/h3-9H,1-2H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
1-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 415.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 22661041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).