5-phenyl-6-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine

C16H11F3N4O — CID 53353237

IUPAC5-phenyl-6-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine
SMILESNc1nnc(-c2cccc(OC(F)(F)F)c2)c(-c2ccccc2)n1
InChIInChI=1S/C16H11F3N4O/c17-16(18,19)24-12-8-4-7-11(9-12)14-13(21-15(20)23-22-14)10-5-2-1-3-6-10/h1-9H,(H2,20,21,23)
InChIKeyVKAIQYOOOOKKJX-UHFFFAOYSA-N
MW332.29 g/mol
LogP3.69
Rot. Bonds3

About 5-phenyl-6-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine

5-phenyl-6-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine (PubChem CID 53353237) has the molecular formula C16H11F3N4O and a molecular weight of 332.29 g/mol. Its IUPAC name is 5-phenyl-6-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-phenyl-6-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine
PubChem CID53353237
Molecular FormulaC16H11F3N4O
Molecular Weight332.29 g/mol
Exact Mass332.09
IUPAC Name5-phenyl-6-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine
SMILESNc1nnc(-c2cccc(OC(F)(F)F)c2)c(-c2ccccc2)n1
InChIInChI=1S/C16H11F3N4O/c17-16(18,19)24-12-8-4-7-11(9-12)14-13(21-15(20)23-22-14)10-5-2-1-3-6-10/h1-9H,(H2,20,21,23)
InChIKeyVKAIQYOOOOKKJX-UHFFFAOYSA-N
XLogP3.69
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-6-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-phenyl-6-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine (CID 53353237) is 5-phenyl-6-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-phenyl-6-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-phenyl-6-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine is Nc1nnc(-c2cccc(OC(F)(F)F)c2)c(-c2ccccc2)n1.
What is the InChIKey of 5-phenyl-6-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine?
The InChIKey is VKAIQYOOOOKKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O/c17-16(18,19)24-12-8-4-7-11(9-12)14-13(21-15(20)23-22-14)10-5-2-1-3-6-10/h1-9H,(H2,20,21,23).
What are the key properties of 5-phenyl-6-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine?
5-phenyl-6-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine has a molecular weight of 332.29 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-6-[3-(trifluoromethoxy)phenyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 53353237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).