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

C31H22F3N5O2 — CID 53476980

IUPAC5-[4-(7-phenylmethoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4ccnc5cc(OCc6ccccc6)ccc45)cc3)n2)c1
InChIInChI=1S/C31H22F3N5O2/c32-31(33,34)22-7-4-8-23(17-22)36-30-37-29(38-39-30)21-9-11-24(12-10-21)41-28-15-16-35-27-18-25(13-14-26(27)28)40-19-20-5-2-1-3-6-20/h1-18H,19H2,(H2,36,37,38,39)
InChIKeyLSEPMNKEKXIXBA-UHFFFAOYSA-N
MW553.54 g/mol
LogP8.15
Rot. Bonds8

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

5-[4-(7-phenylmethoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53476980) has the molecular formula C31H22F3N5O2 and a molecular weight of 553.54 g/mol. Its IUPAC name is 5-[4-(7-phenylmethoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[4-(7-phenylmethoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53476980
Molecular FormulaC31H22F3N5O2
Molecular Weight553.54 g/mol
Exact Mass553.17
IUPAC Name5-[4-(7-phenylmethoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4ccnc5cc(OCc6ccccc6)ccc45)cc3)n2)c1
InChIInChI=1S/C31H22F3N5O2/c32-31(33,34)22-7-4-8-23(17-22)36-30-37-29(38-39-30)21-9-11-24(12-10-21)41-28-15-16-35-27-18-25(13-14-26(27)28)40-19-20-5-2-1-3-6-20/h1-18H,19H2,(H2,36,37,38,39)
InChIKeyLSEPMNKEKXIXBA-UHFFFAOYSA-N
XLogP8.15
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(7-phenylmethoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[4-(7-phenylmethoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (CID 53476980) is 5-[4-(7-phenylmethoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[4-(7-phenylmethoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[4-(7-phenylmethoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is FC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4ccnc5cc(OCc6ccccc6)ccc45)cc3)n2)c1.
What is the InChIKey of 5-[4-(7-phenylmethoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is LSEPMNKEKXIXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N5O2/c32-31(33,34)22-7-4-8-23(17-22)36-30-37-29(38-39-30)21-9-11-24(12-10-21)41-28-15-16-35-27-18-25(13-14-26(27)28)40-19-20-5-2-1-3-6-20/h1-18H,19H2,(H2,36,37,38,39).
What are the key properties of 5-[4-(7-phenylmethoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[4-(7-phenylmethoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 553.54 g/mol, XLogP of 8.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(7-phenylmethoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53476980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).