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

C17H14F3N3O3S — CID 10200811

IUPAC1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H14F3N3O3S/c1-26-13-7-5-12(6-8-13)23-15(21-16(22-23)17(18,19)20)11-3-9-14(10-4-11)27(2,24)25/h3-10H,1-2H3
InChIKeyPRBJXYBTAFQBGV-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.37
Rot. Bonds4

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

1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (PubChem CID 10200811) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
PubChem CID10200811
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Name1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C17H14F3N3O3S/c1-26-13-7-5-12(6-8-13)23-15(21-16(22-23)17(18,19)20)11-3-9-14(10-4-11)27(2,24)25/h3-10H,1-2H3
InChIKeyPRBJXYBTAFQBGV-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole (CID 10200811) is 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-(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)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is PRBJXYBTAFQBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c1-26-13-7-5-12(6-8-13)23-15(21-16(22-23)17(18,19)20)11-3-9-14(10-4-11)27(2,24)25/h3-10H,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole?
1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 397.38 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 10200811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).