2-(4-fluorophenyl)-3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol

C20H22FN3O — CID 13217413

IUPAC2-(4-fluorophenyl)-3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(Cc1ccccc1)C(O)(Cn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O/c1-19(2,12-16-6-4-3-5-7-16)20(25,13-24-15-22-14-23-24)17-8-10-18(21)11-9-17/h3-11,14-15,25H,12-13H2,1-2H3
InChIKeyFPMGOLCZHYEZAE-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.57
Rot. Bonds6

About 2-(4-fluorophenyl)-3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(4-fluorophenyl)-3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 13217413) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID13217413
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name2-(4-fluorophenyl)-3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(Cc1ccccc1)C(O)(Cn1cncn1)c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O/c1-19(2,12-16-6-4-3-5-7-16)20(25,13-24-15-22-14-23-24)17-8-10-18(21)11-9-17/h3-11,14-15,25H,12-13H2,1-2H3
InChIKeyFPMGOLCZHYEZAE-UHFFFAOYSA-N
XLogP3.57
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-(4-fluorophenyl)-3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 13217413) is 2-(4-fluorophenyl)-3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-(4-fluorophenyl)-3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(C)(Cc1ccccc1)C(O)(Cn1cncn1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is FPMGOLCZHYEZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-19(2,12-16-6-4-3-5-7-16)20(25,13-24-15-22-14-23-24)17-8-10-18(21)11-9-17/h3-11,14-15,25H,12-13H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-(4-fluorophenyl)-3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 339.41 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 13217413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).