1-[1-(5-bromo-2-pyridinyl)cyclobutyl]-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol

C19H18BrFN4O — CID 90318157

IUPAC1-[1-(5-bromo-2-pyridinyl)cyclobutyl]-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)(c1ccc(F)cc1)C1(c2ccc(Br)cn2)CCC1
InChIInChI=1S/C19H18BrFN4O/c20-15-4-7-17(23-10-15)18(8-1-9-18)19(26,11-25-13-22-12-24-25)14-2-5-16(21)6-3-14/h2-7,10,12-13,26H,1,8-9,11H2
InChIKeyGRDQJSRTKBWVPF-UHFFFAOYSA-N
MW417.28 g/mol
LogP3.58
Rot. Bonds5

About 1-[1-(5-bromo-2-pyridinyl)cyclobutyl]-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol

1-[1-(5-bromo-2-pyridinyl)cyclobutyl]-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol (PubChem CID 90318157) has the molecular formula C19H18BrFN4O and a molecular weight of 417.28 g/mol. Its IUPAC name is 1-[1-(5-bromo-2-pyridinyl)cyclobutyl]-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol.

Molecular Properties

Compound Name1-[1-(5-bromo-2-pyridinyl)cyclobutyl]-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
PubChem CID90318157
Molecular FormulaC19H18BrFN4O
Molecular Weight417.28 g/mol
Exact Mass416.06
IUPAC Name1-[1-(5-bromo-2-pyridinyl)cyclobutyl]-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
SMILESOC(Cn1cncn1)(c1ccc(F)cc1)C1(c2ccc(Br)cn2)CCC1
InChIInChI=1S/C19H18BrFN4O/c20-15-4-7-17(23-10-15)18(8-1-9-18)19(26,11-25-13-22-12-24-25)14-2-5-16(21)6-3-14/h2-7,10,12-13,26H,1,8-9,11H2
InChIKeyGRDQJSRTKBWVPF-UHFFFAOYSA-N
XLogP3.58
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2-pyridinyl)cyclobutyl]-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
The IUPAC name of 1-[1-(5-bromo-2-pyridinyl)cyclobutyl]-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol (CID 90318157) is 1-[1-(5-bromo-2-pyridinyl)cyclobutyl]-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol.
What is the SMILES notation for 1-[1-(5-bromo-2-pyridinyl)cyclobutyl]-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
The canonical SMILES for 1-[1-(5-bromo-2-pyridinyl)cyclobutyl]-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol is OC(Cn1cncn1)(c1ccc(F)cc1)C1(c2ccc(Br)cn2)CCC1.
What is the InChIKey of 1-[1-(5-bromo-2-pyridinyl)cyclobutyl]-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
The InChIKey is GRDQJSRTKBWVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN4O/c20-15-4-7-17(23-10-15)18(8-1-9-18)19(26,11-25-13-22-12-24-25)14-2-5-16(21)6-3-14/h2-7,10,12-13,26H,1,8-9,11H2.
What are the key properties of 1-[1-(5-bromo-2-pyridinyl)cyclobutyl]-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol?
1-[1-(5-bromo-2-pyridinyl)cyclobutyl]-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol has a molecular weight of 417.28 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2-pyridinyl)cyclobutyl]-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol is sourced from PubChem (CID 90318157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).