5-[4-(6-methylquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

C25H18F3N5O — CID 53476867

IUPAC5-[4-(6-methylquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1ccc2nccc(Oc3ccc(-c4nc(Nc5cccc(C(F)(F)F)c5)n[nH]4)cc3)c2c1
InChIInChI=1S/C25H18F3N5O/c1-15-5-10-21-20(13-15)22(11-12-29-21)34-19-8-6-16(7-9-19)23-31-24(33-32-23)30-18-4-2-3-17(14-18)25(26,27)28/h2-14H,1H3,(H2,30,31,32,33)
InChIKeyMQELPBUYEFWYTF-UHFFFAOYSA-N
MW461.45 g/mol
LogP6.88
Rot. Bonds5

About 5-[4-(6-methylquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

5-[4-(6-methylquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 53476867) has the molecular formula C25H18F3N5O and a molecular weight of 461.45 g/mol. Its IUPAC name is 5-[4-(6-methylquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[4-(6-methylquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
PubChem CID53476867
Molecular FormulaC25H18F3N5O
Molecular Weight461.45 g/mol
Exact Mass461.15
IUPAC Name5-[4-(6-methylquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
SMILESCc1ccc2nccc(Oc3ccc(-c4nc(Nc5cccc(C(F)(F)F)c5)n[nH]4)cc3)c2c1
InChIInChI=1S/C25H18F3N5O/c1-15-5-10-21-20(13-15)22(11-12-29-21)34-19-8-6-16(7-9-19)23-31-24(33-32-23)30-18-4-2-3-17(14-18)25(26,27)28/h2-14H,1H3,(H2,30,31,32,33)
InChIKeyMQELPBUYEFWYTF-UHFFFAOYSA-N
XLogP6.88
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.45
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(6-methylquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[4-(6-methylquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine (CID 53476867) is 5-[4-(6-methylquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[4-(6-methylquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[4-(6-methylquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is Cc1ccc2nccc(Oc3ccc(-c4nc(Nc5cccc(C(F)(F)F)c5)n[nH]4)cc3)c2c1.
What is the InChIKey of 5-[4-(6-methylquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is MQELPBUYEFWYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O/c1-15-5-10-21-20(13-15)22(11-12-29-21)34-19-8-6-16(7-9-19)23-31-24(33-32-23)30-18-4-2-3-17(14-18)25(26,27)28/h2-14H,1H3,(H2,30,31,32,33).
What are the key properties of 5-[4-(6-methylquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine?
5-[4-(6-methylquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 461.45 g/mol, XLogP of 6.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(6-methylquinolin-4-yl)oxyphenyl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 53476867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).