1-(4-fluorophenyl)-3,3-dimethyl-1-(4-phenoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-one

C26H24FN3O2 — CID 21332111

IUPAC1-(4-fluorophenyl)-3,3-dimethyl-1-(4-phenoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(C)C(=O)C(c1ccc(F)cc1)(c1ccc(Oc2ccccc2)cc1)n1cncn1
InChIInChI=1S/C26H24FN3O2/c1-25(2,3)24(31)26(30-18-28-17-29-30,19-9-13-21(27)14-10-19)20-11-15-23(16-12-20)32-22-7-5-4-6-8-22/h4-18H,1-3H3
InChIKeyCZQFFRKTOZVRQN-UHFFFAOYSA-N
MW429.50 g/mol
LogP5.62
Rot. Bonds6

About 1-(4-fluorophenyl)-3,3-dimethyl-1-(4-phenoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-one

1-(4-fluorophenyl)-3,3-dimethyl-1-(4-phenoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 21332111) has the molecular formula C26H24FN3O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3,3-dimethyl-1-(4-phenoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3,3-dimethyl-1-(4-phenoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID21332111
Molecular FormulaC26H24FN3O2
Molecular Weight429.50 g/mol
Exact Mass429.19
IUPAC Name1-(4-fluorophenyl)-3,3-dimethyl-1-(4-phenoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(C)C(=O)C(c1ccc(F)cc1)(c1ccc(Oc2ccccc2)cc1)n1cncn1
InChIInChI=1S/C26H24FN3O2/c1-25(2,3)24(31)26(30-18-28-17-29-30,19-9-13-21(27)14-10-19)20-11-15-23(16-12-20)32-22-7-5-4-6-8-22/h4-18H,1-3H3
InChIKeyCZQFFRKTOZVRQN-UHFFFAOYSA-N
XLogP5.62
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3,3-dimethyl-1-(4-phenoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3,3-dimethyl-1-(4-phenoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-one (CID 21332111) is 1-(4-fluorophenyl)-3,3-dimethyl-1-(4-phenoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3,3-dimethyl-1-(4-phenoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3,3-dimethyl-1-(4-phenoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-one is CC(C)(C)C(=O)C(c1ccc(F)cc1)(c1ccc(Oc2ccccc2)cc1)n1cncn1.
What is the InChIKey of 1-(4-fluorophenyl)-3,3-dimethyl-1-(4-phenoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is CZQFFRKTOZVRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2/c1-25(2,3)24(31)26(30-18-28-17-29-30,19-9-13-21(27)14-10-19)20-11-15-23(16-12-20)32-22-7-5-4-6-8-22/h4-18H,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-3,3-dimethyl-1-(4-phenoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-one?
1-(4-fluorophenyl)-3,3-dimethyl-1-(4-phenoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 429.50 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3,3-dimethyl-1-(4-phenoxyphenyl)-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 21332111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).