N-[3-(trifluoromethyl)phenyl]-5-[4-[7-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine

C25H15F6N5O — CID 53476750

IUPACN-[3-(trifluoromethyl)phenyl]-5-[4-[7-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4ccnc5cc(C(F)(F)F)ccc45)cc3)n2)c1
InChIInChI=1S/C25H15F6N5O/c26-24(27,28)15-2-1-3-17(12-15)33-23-34-22(35-36-23)14-4-7-18(8-5-14)37-21-10-11-32-20-13-16(25(29,30)31)6-9-19(20)21/h1-13H,(H2,33,34,35,36)
InChIKeyRNOLUJIMHPESSJ-UHFFFAOYSA-N
MW515.42 g/mol
LogP7.59
Rot. Bonds5

About N-[3-(trifluoromethyl)phenyl]-5-[4-[7-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine

N-[3-(trifluoromethyl)phenyl]-5-[4-[7-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53476750) has the molecular formula C25H15F6N5O and a molecular weight of 515.42 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-5-[4-[7-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)phenyl]-5-[4-[7-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53476750
Molecular FormulaC25H15F6N5O
Molecular Weight515.42 g/mol
Exact Mass515.12
IUPAC NameN-[3-(trifluoromethyl)phenyl]-5-[4-[7-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4ccnc5cc(C(F)(F)F)ccc45)cc3)n2)c1
InChIInChI=1S/C25H15F6N5O/c26-24(27,28)15-2-1-3-17(12-15)33-23-34-22(35-36-23)14-4-7-18(8-5-14)37-21-10-11-32-20-13-16(25(29,30)31)6-9-19(20)21/h1-13H,(H2,33,34,35,36)
InChIKeyRNOLUJIMHPESSJ-UHFFFAOYSA-N
XLogP7.59
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.42
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)phenyl]-5-[4-[7-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of N-[3-(trifluoromethyl)phenyl]-5-[4-[7-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine (CID 53476750) is N-[3-(trifluoromethyl)phenyl]-5-[4-[7-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[3-(trifluoromethyl)phenyl]-5-[4-[7-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for N-[3-(trifluoromethyl)phenyl]-5-[4-[7-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine is FC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4ccnc5cc(C(F)(F)F)ccc45)cc3)n2)c1.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]-5-[4-[7-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is RNOLUJIMHPESSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F6N5O/c26-24(27,28)15-2-1-3-17(12-15)33-23-34-22(35-36-23)14-4-7-18(8-5-14)37-21-10-11-32-20-13-16(25(29,30)31)6-9-19(20)21/h1-13H,(H2,33,34,35,36).
What are the key properties of N-[3-(trifluoromethyl)phenyl]-5-[4-[7-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine?
N-[3-(trifluoromethyl)phenyl]-5-[4-[7-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 515.42 g/mol, XLogP of 7.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]-5-[4-[7-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53476750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).