1-(2,4-difluorophenyl)-2-[3-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propan-1-one

C24H19F2N3O2 — CID 69234228

IUPAC1-(2,4-difluorophenyl)-2-[3-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propan-1-one
SMILESCC(C(=O)c1ccc(F)cc1F)n1cnc(-c2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C24H19F2N3O2/c1-16(23(30)21-12-9-19(25)13-22(21)26)29-15-27-24(28-29)18-7-10-20(11-8-18)31-14-17-5-3-2-4-6-17/h2-13,15-16H,14H2,1H3
InChIKeyMGJQSUDATRIYER-UHFFFAOYSA-N
MW419.43 g/mol
LogP5.25
Rot. Bonds7

About 1-(2,4-difluorophenyl)-2-[3-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propan-1-one

1-(2,4-difluorophenyl)-2-[3-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 69234228) has the molecular formula C24H19F2N3O2 and a molecular weight of 419.43 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-[3-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-[3-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propan-1-one
PubChem CID69234228
Molecular FormulaC24H19F2N3O2
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name1-(2,4-difluorophenyl)-2-[3-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propan-1-one
SMILESCC(C(=O)c1ccc(F)cc1F)n1cnc(-c2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C24H19F2N3O2/c1-16(23(30)21-12-9-19(25)13-22(21)26)29-15-27-24(28-29)18-7-10-20(11-8-18)31-14-17-5-3-2-4-6-17/h2-13,15-16H,14H2,1H3
InChIKeyMGJQSUDATRIYER-UHFFFAOYSA-N
XLogP5.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.43
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-[3-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propan-1-one?
The IUPAC name of 1-(2,4-difluorophenyl)-2-[3-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propan-1-one (CID 69234228) is 1-(2,4-difluorophenyl)-2-[3-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-[3-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-[3-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propan-1-one is CC(C(=O)c1ccc(F)cc1F)n1cnc(-c2ccc(OCc3ccccc3)cc2)n1.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-[3-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is MGJQSUDATRIYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O2/c1-16(23(30)21-12-9-19(25)13-22(21)26)29-15-27-24(28-29)18-7-10-20(11-8-18)31-14-17-5-3-2-4-6-17/h2-13,15-16H,14H2,1H3.
What are the key properties of 1-(2,4-difluorophenyl)-2-[3-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propan-1-one?
1-(2,4-difluorophenyl)-2-[3-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 419.43 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-[3-(4-phenylmethoxyphenyl)-1,2,4-triazol-1-yl]propan-1-one is sourced from PubChem (CID 69234228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).