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

C17H16F3N3O — CID 89497096

IUPAC1-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCOc1ccc(N2C(c3ccc(C)cc3)=NCN2C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N3O/c1-12-3-5-13(6-4-12)16-21-11-22(17(18,19)20)23(16)14-7-9-15(24-2)10-8-14/h3-10H,11H2,1-2H3
InChIKeyUCNBNSJBZOPDMS-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.96
Rot. Bonds3

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

1-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(trifluoromethyl)-3H-1,2,4-triazole (PubChem CID 89497096) has the molecular formula C17H16F3N3O and a molecular weight of 335.33 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(trifluoromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(trifluoromethyl)-3H-1,2,4-triazole
PubChem CID89497096
Molecular FormulaC17H16F3N3O
Molecular Weight335.33 g/mol
Exact Mass335.12
IUPAC Name1-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(trifluoromethyl)-3H-1,2,4-triazole
SMILESCOc1ccc(N2C(c3ccc(C)cc3)=NCN2C(F)(F)F)cc1
InChIInChI=1S/C17H16F3N3O/c1-12-3-5-13(6-4-12)16-21-11-22(17(18,19)20)23(16)14-7-9-15(24-2)10-8-14/h3-10H,11H2,1-2H3
InChIKeyUCNBNSJBZOPDMS-UHFFFAOYSA-N
XLogP3.96
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(trifluoromethyl)-3H-1,2,4-triazole?
The IUPAC name of 1-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(trifluoromethyl)-3H-1,2,4-triazole (CID 89497096) is 1-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(trifluoromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(trifluoromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 1-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(trifluoromethyl)-3H-1,2,4-triazole is COc1ccc(N2C(c3ccc(C)cc3)=NCN2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(trifluoromethyl)-3H-1,2,4-triazole?
The InChIKey is UCNBNSJBZOPDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O/c1-12-3-5-13(6-4-12)16-21-11-22(17(18,19)20)23(16)14-7-9-15(24-2)10-8-14/h3-10H,11H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(trifluoromethyl)-3H-1,2,4-triazole?
1-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(trifluoromethyl)-3H-1,2,4-triazole has a molecular weight of 335.33 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(trifluoromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 89497096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).