1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-5-methyltriazole

C17H13F4N3O — CID 44816583

IUPAC1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-5-methyltriazole
SMILESCOc1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3F)c2C)cc1
InChIInChI=1S/C17H13F4N3O/c1-10-16(11-3-6-13(25-2)7-4-11)22-23-24(10)15-8-5-12(9-14(15)18)17(19,20)21/h3-9H,1-2H3
InChIKeyUTQBMJJITMFQEF-UHFFFAOYSA-N
MW351.30 g/mol
LogP4.41
Rot. Bonds3

About 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-5-methyltriazole

1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-5-methyltriazole (PubChem CID 44816583) has the molecular formula C17H13F4N3O and a molecular weight of 351.30 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-5-methyltriazole.

Molecular Properties

Compound Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-5-methyltriazole
PubChem CID44816583
Molecular FormulaC17H13F4N3O
Molecular Weight351.30 g/mol
Exact Mass351.10
IUPAC Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-5-methyltriazole
SMILESCOc1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3F)c2C)cc1
InChIInChI=1S/C17H13F4N3O/c1-10-16(11-3-6-13(25-2)7-4-11)22-23-24(10)15-8-5-12(9-14(15)18)17(19,20)21/h3-9H,1-2H3
InChIKeyUTQBMJJITMFQEF-UHFFFAOYSA-N
XLogP4.41
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-5-methyltriazole?
The IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-5-methyltriazole (CID 44816583) is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-5-methyltriazole.
What is the SMILES notation for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-5-methyltriazole?
The canonical SMILES for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-5-methyltriazole is COc1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3F)c2C)cc1.
What is the InChIKey of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-5-methyltriazole?
The InChIKey is UTQBMJJITMFQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O/c1-10-16(11-3-6-13(25-2)7-4-11)22-23-24(10)15-8-5-12(9-14(15)18)17(19,20)21/h3-9H,1-2H3.
What are the key properties of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-5-methyltriazole?
1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-5-methyltriazole has a molecular weight of 351.30 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-5-methyltriazole is sourced from PubChem (CID 44816583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).