3-(4-fluorophenyl)-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole

C23H20FN3O — CID 3072156

IUPAC3-(4-fluorophenyl)-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(OCc2nnc(-c3ccc(F)cc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H20FN3O/c1-16-3-11-20(12-4-16)27-22(15-28-21-13-5-17(2)6-14-21)25-26-23(27)18-7-9-19(24)10-8-18/h3-14H,15H2,1-2H3
InChIKeyQAXGDYYCZYWMTD-UHFFFAOYSA-N
MW373.43 g/mol
LogP5.27
Rot. Bonds5

About 3-(4-fluorophenyl)-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole

3-(4-fluorophenyl)-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole (PubChem CID 3072156) has the molecular formula C23H20FN3O and a molecular weight of 373.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole
PubChem CID3072156
Molecular FormulaC23H20FN3O
Molecular Weight373.43 g/mol
Exact Mass373.16
IUPAC Name3-(4-fluorophenyl)-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole
SMILESCc1ccc(OCc2nnc(-c3ccc(F)cc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H20FN3O/c1-16-3-11-20(12-4-16)27-22(15-28-21-13-5-17(2)6-14-21)25-26-23(27)18-7-9-19(24)10-8-18/h3-14H,15H2,1-2H3
InChIKeyQAXGDYYCZYWMTD-UHFFFAOYSA-N
XLogP5.27
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole?
The IUPAC name of 3-(4-fluorophenyl)-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole (CID 3072156) is 3-(4-fluorophenyl)-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-fluorophenyl)-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole is Cc1ccc(OCc2nnc(-c3ccc(F)cc3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole?
The InChIKey is QAXGDYYCZYWMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O/c1-16-3-11-20(12-4-16)27-22(15-28-21-13-5-17(2)6-14-21)25-26-23(27)18-7-9-19(24)10-8-18/h3-14H,15H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole?
3-(4-fluorophenyl)-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole has a molecular weight of 373.43 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[(4-methylphenoxy)methyl]-4-(4-methylphenyl)-1,2,4-triazole is sourced from PubChem (CID 3072156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).