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

C24H15ClF3N5O — CID 53476752

IUPAC5-[4-(7-chloroquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4ccnc5cc(Cl)ccc45)cc3)n2)c1
InChIInChI=1S/C24H15ClF3N5O/c25-16-6-9-19-20(13-16)29-11-10-21(19)34-18-7-4-14(5-8-18)22-31-23(33-32-22)30-17-3-1-2-15(12-17)24(26,27)28/h1-13H,(H2,30,31,32,33)
InChIKeyIFTVBPMAWJDQGL-UHFFFAOYSA-N
MW481.87 g/mol
LogP7.23
Rot. Bonds5

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

5-[4-(7-chloroquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53476752) has the molecular formula C24H15ClF3N5O and a molecular weight of 481.87 g/mol. Its IUPAC name is 5-[4-(7-chloroquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[4-(7-chloroquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53476752
Molecular FormulaC24H15ClF3N5O
Molecular Weight481.87 g/mol
Exact Mass481.09
IUPAC Name5-[4-(7-chloroquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESFC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4ccnc5cc(Cl)ccc45)cc3)n2)c1
InChIInChI=1S/C24H15ClF3N5O/c25-16-6-9-19-20(13-16)29-11-10-21(19)34-18-7-4-14(5-8-18)22-31-23(33-32-22)30-17-3-1-2-15(12-17)24(26,27)28/h1-13H,(H2,30,31,32,33)
InChIKeyIFTVBPMAWJDQGL-UHFFFAOYSA-N
XLogP7.23
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.87
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(7-chloroquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[4-(7-chloroquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (CID 53476752) is 5-[4-(7-chloroquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[4-(7-chloroquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[4-(7-chloroquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is FC(F)(F)c1cccc(Nc2n[nH]c(-c3ccc(Oc4ccnc5cc(Cl)ccc45)cc3)n2)c1.
What is the InChIKey of 5-[4-(7-chloroquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is IFTVBPMAWJDQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N5O/c25-16-6-9-19-20(13-16)29-11-10-21(19)34-18-7-4-14(5-8-18)22-31-23(33-32-22)30-17-3-1-2-15(12-17)24(26,27)28/h1-13H,(H2,30,31,32,33).
What are the key properties of 5-[4-(7-chloroquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[4-(7-chloroquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 481.87 g/mol, XLogP of 7.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(7-chloroquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53476752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).