5-(4-methoxyphenyl)-3-(4-methylphenyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole

C17H14F3N3O3S — CID 177425578

IUPAC5-(4-methoxyphenyl)-3-(4-methylphenyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nc(-c3ccc(C)cc3)nn2S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O3S/c1-11-3-5-12(6-4-11)15-21-16(13-7-9-14(26-2)10-8-13)23(22-15)27(24,25)17(18,19)20/h3-10H,1-2H3
InChIKeyWYRDQIUBMKOZHI-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.63
Rot. Bonds4

About 5-(4-methoxyphenyl)-3-(4-methylphenyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole

5-(4-methoxyphenyl)-3-(4-methylphenyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole (PubChem CID 177425578) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-(4-methylphenyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-(4-methylphenyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole
PubChem CID177425578
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Name5-(4-methoxyphenyl)-3-(4-methylphenyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole
SMILESCOc1ccc(-c2nc(-c3ccc(C)cc3)nn2S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H14F3N3O3S/c1-11-3-5-12(6-4-11)15-21-16(13-7-9-14(26-2)10-8-13)23(22-15)27(24,25)17(18,19)20/h3-10H,1-2H3
InChIKeyWYRDQIUBMKOZHI-UHFFFAOYSA-N
XLogP3.63
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-(4-methylphenyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole?
The IUPAC name of 5-(4-methoxyphenyl)-3-(4-methylphenyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole (CID 177425578) is 5-(4-methoxyphenyl)-3-(4-methylphenyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-(4-methylphenyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole?
The canonical SMILES for 5-(4-methoxyphenyl)-3-(4-methylphenyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole is COc1ccc(-c2nc(-c3ccc(C)cc3)nn2S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-(4-methylphenyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole?
The InChIKey is WYRDQIUBMKOZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c1-11-3-5-12(6-4-11)15-21-16(13-7-9-14(26-2)10-8-13)23(22-15)27(24,25)17(18,19)20/h3-10H,1-2H3.
What are the key properties of 5-(4-methoxyphenyl)-3-(4-methylphenyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole?
5-(4-methoxyphenyl)-3-(4-methylphenyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole has a molecular weight of 397.38 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-(4-methylphenyl)-1-(trifluoromethylsulfonyl)-1,2,4-triazole is sourced from PubChem (CID 177425578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).