3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine

C16H12F4N4O — CID 25215677

IUPAC3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine
SMILESCOc1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3F)c2N)cc1
InChIInChI=1S/C16H12F4N4O/c1-25-11-5-2-9(3-6-11)14-15(21)24(23-22-14)13-7-4-10(8-12(13)17)16(18,19)20/h2-8H,21H2,1H3
InChIKeyUUDQBGQGDILMHA-UHFFFAOYSA-N
MW352.29 g/mol
LogP3.68
Rot. Bonds3

About 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine

3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine (PubChem CID 25215677) has the molecular formula C16H12F4N4O and a molecular weight of 352.29 g/mol. Its IUPAC name is 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine.

Molecular Properties

Compound Name3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine
PubChem CID25215677
Molecular FormulaC16H12F4N4O
Molecular Weight352.29 g/mol
Exact Mass352.09
IUPAC Name3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine
SMILESCOc1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3F)c2N)cc1
InChIInChI=1S/C16H12F4N4O/c1-25-11-5-2-9(3-6-11)14-15(21)24(23-22-14)13-7-4-10(8-12(13)17)16(18,19)20/h2-8H,21H2,1H3
InChIKeyUUDQBGQGDILMHA-UHFFFAOYSA-N
XLogP3.68
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine?
The IUPAC name of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine (CID 25215677) is 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine.
What is the SMILES notation for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine?
The canonical SMILES for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine is COc1ccc(-c2nnn(-c3ccc(C(F)(F)F)cc3F)c2N)cc1.
What is the InChIKey of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine?
The InChIKey is UUDQBGQGDILMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N4O/c1-25-11-5-2-9(3-6-11)14-15(21)24(23-22-14)13-7-4-10(8-12(13)17)16(18,19)20/h2-8H,21H2,1H3.
What are the key properties of 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine?
3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine has a molecular weight of 352.29 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)triazol-4-amine is sourced from PubChem (CID 25215677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).