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

C16H12F3N3O — CID 139033802

IUPAC1-(4-methoxyphenyl)-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(-c3ccccc3)nc2C(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O/c1-23-13-9-7-12(8-10-13)22-15(16(17,18)19)20-14(21-22)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyOPZSSXRQJOYAQO-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.96
Rot. Bonds3

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

1-(4-methoxyphenyl)-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 139033802) has the molecular formula C16H12F3N3O and a molecular weight of 319.29 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID139033802
Molecular FormulaC16H12F3N3O
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name1-(4-methoxyphenyl)-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(-c3ccccc3)nc2C(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O/c1-23-13-9-7-12(8-10-13)22-15(16(17,18)19)20-14(21-22)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyOPZSSXRQJOYAQO-UHFFFAOYSA-N
XLogP3.96
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 1-(4-methoxyphenyl)-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole (CID 139033802) is 1-(4-methoxyphenyl)-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-methoxyphenyl)-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole is COc1ccc(-n2nc(-c3ccccc3)nc2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is OPZSSXRQJOYAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O/c1-23-13-9-7-12(8-10-13)22-15(16(17,18)19)20-14(21-22)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of 1-(4-methoxyphenyl)-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole?
1-(4-methoxyphenyl)-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 319.29 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)-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 139033802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).