1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol

C13H15BrFN3O — CID 115813911

IUPAC1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
SMILESCC(C)n1ncnc1CC(O)c1cc(F)ccc1Br
InChIInChI=1S/C13H15BrFN3O/c1-8(2)18-13(16-7-17-18)6-12(19)10-5-9(15)3-4-11(10)14/h3-5,7-8,12,19H,6H2,1-2H3
InChIKeyDPYVEPHZMUDEGP-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.04
Rot. Bonds4

About 1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol

1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol (PubChem CID 115813911) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
PubChem CID115813911
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
SMILESCC(C)n1ncnc1CC(O)c1cc(F)ccc1Br
InChIInChI=1S/C13H15BrFN3O/c1-8(2)18-13(16-7-17-18)6-12(19)10-5-9(15)3-4-11(10)14/h3-5,7-8,12,19H,6H2,1-2H3
InChIKeyDPYVEPHZMUDEGP-UHFFFAOYSA-N
XLogP3.04
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-difluoro-5-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 115813820
1-(5-fluoro-2-pyridinyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 79723844
(2-bromo-5-fluorophenyl)-(2-propan-2-yl-1,2,4-triazol-3-yl)methanamine
CID 112744592
1-(4-methylsulfanylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 115813779
[1-(5-fluoro-2-methylphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105211662
1-(2-amino-5-fluorophenyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanol
CID 82685780
(1S)-1-(2-bromo-5-fluorophenyl)propan-1-ol
CID 103920536
[1-(2-bromo-5-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105317380
1-(2-amino-5-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanol
CID 82685783
1-(2-methoxy-3-pyridinyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol
CID 105107858
1-(2-propan-2-yl-1,2,4-triazol-3-yl)butane-2,3-diol
CID 103452773
2-amino-1-(2-bromo-5-fluorophenyl)ethanol
CID 83714678

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol (CID 115813911) is 1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol is CC(C)n1ncnc1CC(O)c1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
The InChIKey is DPYVEPHZMUDEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-8(2)18-13(16-7-17-18)6-12(19)10-5-9(15)3-4-11(10)14/h3-5,7-8,12,19H,6H2,1-2H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol?
1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol has a molecular weight of 328.19 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanol is sourced from PubChem (CID 115813911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).