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

C24H17F3N6O2 — CID 53476524

IUPAC5-[4-(7-methoxyquinazolin-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)ncnc2c1
InChIInChI=1S/C24H17F3N6O2/c1-34-18-9-10-19-20(12-18)28-13-29-22(19)35-17-7-5-14(6-8-17)21-31-23(33-32-21)30-16-4-2-3-15(11-16)24(25,26)27/h2-13H,1H3,(H2,30,31,32,33)
InChIKeyMWOPODXSXZCXHS-UHFFFAOYSA-N
MW478.43 g/mol
LogP5.98
Rot. Bonds6

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

5-[4-(7-methoxyquinazolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53476524) has the molecular formula C24H17F3N6O2 and a molecular weight of 478.43 g/mol. Its IUPAC name is 5-[4-(7-methoxyquinazolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[4-(7-methoxyquinazolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53476524
Molecular FormulaC24H17F3N6O2
Molecular Weight478.43 g/mol
Exact Mass478.14
IUPAC Name5-[4-(7-methoxyquinazolin-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)ncnc2c1
InChIInChI=1S/C24H17F3N6O2/c1-34-18-9-10-19-20(12-18)28-13-29-22(19)35-17-7-5-14(6-8-17)21-31-23(33-32-21)30-16-4-2-3-15(11-16)24(25,26)27/h2-13H,1H3,(H2,30,31,32,33)
InChIKeyMWOPODXSXZCXHS-UHFFFAOYSA-N
XLogP5.98
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[4-(7-methoxyquinazolin-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-methoxyquinazolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[4-(7-methoxyquinazolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (CID 53476524) is 5-[4-(7-methoxyquinazolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[4-(7-methoxyquinazolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[4-(7-methoxyquinazolin-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)ncnc2c1.
What is the InChIKey of 5-[4-(7-methoxyquinazolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is MWOPODXSXZCXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O2/c1-34-18-9-10-19-20(12-18)28-13-29-22(19)35-17-7-5-14(6-8-17)21-31-23(33-32-21)30-16-4-2-3-15(11-16)24(25,26)27/h2-13H,1H3,(H2,30,31,32,33).
What are the key properties of 5-[4-(7-methoxyquinazolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[4-(7-methoxyquinazolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 478.43 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(7-methoxyquinazolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53476524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).