2-[[4-(4-phenyl-1,2,4-triazol-3-yl)phenoxy]methyl]quinoline

C24H18N4O — CID 24830505

IUPAC2-[[4-(4-phenyl-1,2,4-triazol-3-yl)phenoxy]methyl]quinoline
SMILESc1ccc(-n2cnnc2-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIInChI=1S/C24H18N4O/c1-2-7-21(8-3-1)28-17-25-27-24(28)19-11-14-22(15-12-19)29-16-20-13-10-18-6-4-5-9-23(18)26-20/h1-15,17H,16H2
InChIKeyXFGYWGLBDHJFEF-UHFFFAOYSA-N
MW378.44 g/mol
LogP5.06
Rot. Bonds5

About 2-[[4-(4-phenyl-1,2,4-triazol-3-yl)phenoxy]methyl]quinoline

2-[[4-(4-phenyl-1,2,4-triazol-3-yl)phenoxy]methyl]quinoline (PubChem CID 24830505) has the molecular formula C24H18N4O and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-[[4-(4-phenyl-1,2,4-triazol-3-yl)phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-(4-phenyl-1,2,4-triazol-3-yl)phenoxy]methyl]quinoline
PubChem CID24830505
Molecular FormulaC24H18N4O
Molecular Weight378.44 g/mol
Exact Mass378.15
IUPAC Name2-[[4-(4-phenyl-1,2,4-triazol-3-yl)phenoxy]methyl]quinoline
SMILESc1ccc(-n2cnnc2-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIInChI=1S/C24H18N4O/c1-2-7-21(8-3-1)28-17-25-27-24(28)19-11-14-22(15-12-19)29-16-20-13-10-18-6-4-5-9-23(18)26-20/h1-15,17H,16H2
InChIKeyXFGYWGLBDHJFEF-UHFFFAOYSA-N
XLogP5.06
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-phenyl-1,2,4-triazol-3-yl)phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-(4-phenyl-1,2,4-triazol-3-yl)phenoxy]methyl]quinoline (CID 24830505) is 2-[[4-(4-phenyl-1,2,4-triazol-3-yl)phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-(4-phenyl-1,2,4-triazol-3-yl)phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-(4-phenyl-1,2,4-triazol-3-yl)phenoxy]methyl]quinoline is c1ccc(-n2cnnc2-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-phenyl-1,2,4-triazol-3-yl)phenoxy]methyl]quinoline?
The InChIKey is XFGYWGLBDHJFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O/c1-2-7-21(8-3-1)28-17-25-27-24(28)19-11-14-22(15-12-19)29-16-20-13-10-18-6-4-5-9-23(18)26-20/h1-15,17H,16H2.
What are the key properties of 2-[[4-(4-phenyl-1,2,4-triazol-3-yl)phenoxy]methyl]quinoline?
2-[[4-(4-phenyl-1,2,4-triazol-3-yl)phenoxy]methyl]quinoline has a molecular weight of 378.44 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-phenyl-1,2,4-triazol-3-yl)phenoxy]methyl]quinoline is sourced from PubChem (CID 24830505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).