1-(5-bromo-3-methyltriazol-4-yl)-1-(2-fluoro-6-methoxyphenyl)ethanol

C12H13BrFN3O2 — CID 106461392

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-1-(2-fluoro-6-methoxyphenyl)ethanol
SMILESCOc1cccc(F)c1C(C)(O)c1c(Br)nnn1C
InChIInChI=1S/C12H13BrFN3O2/c1-12(18,10-11(13)15-16-17(10)2)9-7(14)5-4-6-8(9)19-3/h4-6,18H,1-3H3
InChIKeyOOTJEYVJXDYRHW-UHFFFAOYSA-N
MW330.16 g/mol
LogP1.98
Rot. Bonds3

About 1-(5-bromo-3-methyltriazol-4-yl)-1-(2-fluoro-6-methoxyphenyl)ethanol

1-(5-bromo-3-methyltriazol-4-yl)-1-(2-fluoro-6-methoxyphenyl)ethanol (PubChem CID 106461392) has the molecular formula C12H13BrFN3O2 and a molecular weight of 330.16 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-1-(2-fluoro-6-methoxyphenyl)ethanol.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-1-(2-fluoro-6-methoxyphenyl)ethanol
PubChem CID106461392
Molecular FormulaC12H13BrFN3O2
Molecular Weight330.16 g/mol
Exact Mass329.02
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-1-(2-fluoro-6-methoxyphenyl)ethanol
SMILESCOc1cccc(F)c1C(C)(O)c1c(Br)nnn1C
InChIInChI=1S/C12H13BrFN3O2/c1-12(18,10-11(13)15-16-17(10)2)9-7(14)5-4-6-8(9)19-3/h4-6,18H,1-3H3
InChIKeyOOTJEYVJXDYRHW-UHFFFAOYSA-N
XLogP1.98
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-1-(2-fluoro-6-methoxyphenyl)ethanol?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-1-(2-fluoro-6-methoxyphenyl)ethanol (CID 106461392) is 1-(5-bromo-3-methyltriazol-4-yl)-1-(2-fluoro-6-methoxyphenyl)ethanol.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-1-(2-fluoro-6-methoxyphenyl)ethanol?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-1-(2-fluoro-6-methoxyphenyl)ethanol is COc1cccc(F)c1C(C)(O)c1c(Br)nnn1C.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-1-(2-fluoro-6-methoxyphenyl)ethanol?
The InChIKey is OOTJEYVJXDYRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O2/c1-12(18,10-11(13)15-16-17(10)2)9-7(14)5-4-6-8(9)19-3/h4-6,18H,1-3H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-1-(2-fluoro-6-methoxyphenyl)ethanol?
1-(5-bromo-3-methyltriazol-4-yl)-1-(2-fluoro-6-methoxyphenyl)ethanol has a molecular weight of 330.16 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-1-(2-fluoro-6-methoxyphenyl)ethanol is sourced from PubChem (CID 106461392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).