1-[1-[3-[2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanamine

C17H17F3N4O — CID 71054420

IUPAC1-[1-[3-[2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1ncn(C2=CC(c3ccccc3OC(F)(F)F)=CCC2)n1
InChIInChI=1S/C17H17F3N4O/c1-11(21)16-22-10-24(23-16)13-6-4-5-12(9-13)14-7-2-3-8-15(14)25-17(18,19)20/h2-3,5,7-11H,4,6,21H2,1H3
InChIKeyXKIJMCBNPCBYKX-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.91
Rot. Bonds4

About 1-[1-[3-[2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanamine

1-[1-[3-[2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanamine (PubChem CID 71054420) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is 1-[1-[3-[2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[3-[2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanamine
PubChem CID71054420
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name1-[1-[3-[2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1ncn(C2=CC(c3ccccc3OC(F)(F)F)=CCC2)n1
InChIInChI=1S/C17H17F3N4O/c1-11(21)16-22-10-24(23-16)13-6-4-5-12(9-13)14-7-2-3-8-15(14)25-17(18,19)20/h2-3,5,7-11H,4,6,21H2,1H3
InChIKeyXKIJMCBNPCBYKX-UHFFFAOYSA-N
XLogP3.91
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[1-[3-[2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanamine (CID 71054420) is 1-[1-[3-[2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[3-[2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[1-[3-[2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanamine is CC(N)c1ncn(C2=CC(c3ccccc3OC(F)(F)F)=CCC2)n1.
What is the InChIKey of 1-[1-[3-[2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is XKIJMCBNPCBYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c1-11(21)16-22-10-24(23-16)13-6-4-5-12(9-13)14-7-2-3-8-15(14)25-17(18,19)20/h2-3,5,7-11H,4,6,21H2,1H3.
What are the key properties of 1-[1-[3-[2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanamine?
1-[1-[3-[2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 350.34 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[2-(trifluoromethoxy)phenyl]cyclohexa-1,3-dien-1-yl]-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 71054420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).