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

C25H15F6N5O2 — CID 53476976

IUPAC5-[4-[7-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)Oc1ccc2c(Oc3ccc(-c4nc(Nc5cccc(C(F)(F)F)c5)n[nH]4)cc3)ccnc2c1
InChIInChI=1S/C25H15F6N5O2/c26-24(27,28)15-2-1-3-16(12-15)33-23-34-22(35-36-23)14-4-6-17(7-5-14)37-21-10-11-32-20-13-18(8-9-19(20)21)38-25(29,30)31/h1-13H,(H2,33,34,35,36)
InChIKeyMSXUTJDUBPMRAX-UHFFFAOYSA-N
MW531.42 g/mol
LogP7.47
Rot. Bonds6

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

5-[4-[7-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53476976) has the molecular formula C25H15F6N5O2 and a molecular weight of 531.42 g/mol. Its IUPAC name is 5-[4-[7-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[4-[7-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53476976
Molecular FormulaC25H15F6N5O2
Molecular Weight531.42 g/mol
Exact Mass531.11
IUPAC Name5-[4-[7-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)Oc1ccc2c(Oc3ccc(-c4nc(Nc5cccc(C(F)(F)F)c5)n[nH]4)cc3)ccnc2c1
InChIInChI=1S/C25H15F6N5O2/c26-24(27,28)15-2-1-3-16(12-15)33-23-34-22(35-36-23)14-4-6-17(7-5-14)37-21-10-11-32-20-13-18(8-9-19(20)21)38-25(29,30)31/h1-13H,(H2,33,34,35,36)
InChIKeyMSXUTJDUBPMRAX-UHFFFAOYSA-N
XLogP7.47
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.42
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Triazolopyridazine, 10f
CID 24824705
Triazolopyridazine, 10d
CID 24864825
Triazolopyridazine, 10e
CID 24864993
N-(3-methoxyphenyl)-7-(1H-1,2,4-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
CID 57390292
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-(2-(quinolin-6-ylmethylamino)phenyl)-4H-1,2,4-triazol-3-amine
CID 53322526
7-Methoxy-4-[(6-phenyl-[1,2,4]triazolo[4,3-b][1,2,4,5]tetrazin-3-yl)methoxy]quinoline
CID 127044577
5-Pyridin-2-yl-2-[7-(trifluoromethoxy)quinazolin-4-yl]-1,2,4-triazol-3-amine
CID 127039893
N-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-1H-1,2,4-triazol-3-amine
CID 53476185
2-[6-(Quinolin-7-yloxy)-pyrimidin-4-yl]-5-trifluoromethyl-phenylamine
CID 10474988
4-N-(1H-indazol-5-yl)-2-N-[3-(trifluoromethoxy)phenyl]quinazoline-2,4-diamine
CID 17967795
7-Methoxy-4-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline
CID 25064074
7-Methoxy-4-[[6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline
CID 25065135

Frequently Asked Questions

What is the IUPAC name of 5-[4-[7-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[4-[7-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (CID 53476976) is 5-[4-[7-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[4-[7-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[4-[7-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is FC(F)(F)Oc1ccc2c(Oc3ccc(-c4nc(Nc5cccc(C(F)(F)F)c5)n[nH]4)cc3)ccnc2c1.
What is the InChIKey of 5-[4-[7-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is MSXUTJDUBPMRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F6N5O2/c26-24(27,28)15-2-1-3-16(12-15)33-23-34-22(35-36-23)14-4-6-17(7-5-14)37-21-10-11-32-20-13-18(8-9-19(20)21)38-25(29,30)31/h1-13H,(H2,33,34,35,36).
What are the key properties of 5-[4-[7-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[4-[7-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 531.42 g/mol, XLogP of 7.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[7-(trifluoromethoxy)quinolin-4-yl]oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53476976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).