1-[1-(4-fluorophenyl)-2,2-dimethyl-1-(4-phenoxyphenyl)propyl]-1,2,4-triazole

C25H24FN3O — CID 21332026

IUPAC1-[1-(4-fluorophenyl)-2,2-dimethyl-1-(4-phenoxyphenyl)propyl]-1,2,4-triazole
SMILESCC(C)(C)C(c1ccc(F)cc1)(c1ccc(Oc2ccccc2)cc1)n1cncn1
InChIInChI=1S/C25H24FN3O/c1-24(2,3)25(29-18-27-17-28-29,19-9-13-21(26)14-10-19)20-11-15-23(16-12-20)30-22-7-5-4-6-8-22/h4-18H,1-3H3
InChIKeyXSCFJERNWTUAGC-UHFFFAOYSA-N
MW401.49 g/mol
LogP6.05
Rot. Bonds5

About 1-[1-(4-fluorophenyl)-2,2-dimethyl-1-(4-phenoxyphenyl)propyl]-1,2,4-triazole

1-[1-(4-fluorophenyl)-2,2-dimethyl-1-(4-phenoxyphenyl)propyl]-1,2,4-triazole (PubChem CID 21332026) has the molecular formula C25H24FN3O and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2,2-dimethyl-1-(4-phenoxyphenyl)propyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2,2-dimethyl-1-(4-phenoxyphenyl)propyl]-1,2,4-triazole
PubChem CID21332026
Molecular FormulaC25H24FN3O
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC Name1-[1-(4-fluorophenyl)-2,2-dimethyl-1-(4-phenoxyphenyl)propyl]-1,2,4-triazole
SMILESCC(C)(C)C(c1ccc(F)cc1)(c1ccc(Oc2ccccc2)cc1)n1cncn1
InChIInChI=1S/C25H24FN3O/c1-24(2,3)25(29-18-27-17-28-29,19-9-13-21(26)14-10-19)20-11-15-23(16-12-20)30-22-7-5-4-6-8-22/h4-18H,1-3H3
InChIKeyXSCFJERNWTUAGC-UHFFFAOYSA-N
XLogP6.05
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2,2-dimethyl-1-(4-phenoxyphenyl)propyl]-1,2,4-triazole?
The IUPAC name of 1-[1-(4-fluorophenyl)-2,2-dimethyl-1-(4-phenoxyphenyl)propyl]-1,2,4-triazole (CID 21332026) is 1-[1-(4-fluorophenyl)-2,2-dimethyl-1-(4-phenoxyphenyl)propyl]-1,2,4-triazole.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,2-dimethyl-1-(4-phenoxyphenyl)propyl]-1,2,4-triazole?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2,2-dimethyl-1-(4-phenoxyphenyl)propyl]-1,2,4-triazole is CC(C)(C)C(c1ccc(F)cc1)(c1ccc(Oc2ccccc2)cc1)n1cncn1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2,2-dimethyl-1-(4-phenoxyphenyl)propyl]-1,2,4-triazole?
The InChIKey is XSCFJERNWTUAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O/c1-24(2,3)25(29-18-27-17-28-29,19-9-13-21(26)14-10-19)20-11-15-23(16-12-20)30-22-7-5-4-6-8-22/h4-18H,1-3H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2,2-dimethyl-1-(4-phenoxyphenyl)propyl]-1,2,4-triazole?
1-[1-(4-fluorophenyl)-2,2-dimethyl-1-(4-phenoxyphenyl)propyl]-1,2,4-triazole has a molecular weight of 401.49 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2,2-dimethyl-1-(4-phenoxyphenyl)propyl]-1,2,4-triazole is sourced from PubChem (CID 21332026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).