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

C25H18F3N5O2 — CID 53476978

IUPAC5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCOc1ccc2c(Oc3ccc(-c4nc(Nc5cccc(C(F)(F)F)c5)n[nH]4)cc3)ccnc2c1
InChIInChI=1S/C25H18F3N5O2/c1-34-19-9-10-20-21(14-19)29-12-11-22(20)35-18-7-5-15(6-8-18)23-31-24(33-32-23)30-17-4-2-3-16(13-17)25(26,27)28/h2-14H,1H3,(H2,30,31,32,33)
InChIKeyMPEYBMVAFMLNEA-UHFFFAOYSA-N
MW477.45 g/mol
LogP6.58
Rot. Bonds6

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

5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53476978) has the molecular formula C25H18F3N5O2 and a molecular weight of 477.45 g/mol. Its IUPAC name is 5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53476978
Molecular FormulaC25H18F3N5O2
Molecular Weight477.45 g/mol
Exact Mass477.14
IUPAC Name5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCOc1ccc2c(Oc3ccc(-c4nc(Nc5cccc(C(F)(F)F)c5)n[nH]4)cc3)ccnc2c1
InChIInChI=1S/C25H18F3N5O2/c1-34-19-9-10-20-21(14-19)29-12-11-22(20)35-18-7-5-15(6-8-18)23-31-24(33-32-23)30-17-4-2-3-16(13-17)25(26,27)28/h2-14H,1H3,(H2,30,31,32,33)
InChIKeyMPEYBMVAFMLNEA-UHFFFAOYSA-N
XLogP6.58
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (CID 53476978) is 5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is COc1ccc2c(Oc3ccc(-c4nc(Nc5cccc(C(F)(F)F)c5)n[nH]4)cc3)ccnc2c1.
What is the InChIKey of 5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is MPEYBMVAFMLNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O2/c1-34-19-9-10-20-21(14-19)29-12-11-22(20)35-18-7-5-15(6-8-18)23-31-24(33-32-23)30-17-4-2-3-16(13-17)25(26,27)28/h2-14H,1H3,(H2,30,31,32,33).
What are the key properties of 5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 477.45 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(7-methoxyquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53476978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).