1-(5-bromo-3-methyltriazol-4-yl)-1-(2,3-difluorophenyl)ethanol

C11H10BrF2N3O — CID 114059367

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-1-(2,3-difluorophenyl)ethanol
SMILESCn1nnc(Br)c1C(C)(O)c1cccc(F)c1F
InChIInChI=1S/C11H10BrF2N3O/c1-11(18,9-10(12)15-16-17(9)2)6-4-3-5-7(13)8(6)14/h3-5,18H,1-2H3
InChIKeyQMXHAYBIJDLIQO-UHFFFAOYSA-N
MW318.12 g/mol
LogP2.11
Rot. Bonds2

About 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,3-difluorophenyl)ethanol

1-(5-bromo-3-methyltriazol-4-yl)-1-(2,3-difluorophenyl)ethanol (PubChem CID 114059367) has the molecular formula C11H10BrF2N3O and a molecular weight of 318.12 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,3-difluorophenyl)ethanol.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-1-(2,3-difluorophenyl)ethanol
PubChem CID114059367
Molecular FormulaC11H10BrF2N3O
Molecular Weight318.12 g/mol
Exact Mass317.00
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-1-(2,3-difluorophenyl)ethanol
SMILESCn1nnc(Br)c1C(C)(O)c1cccc(F)c1F
InChIInChI=1S/C11H10BrF2N3O/c1-11(18,9-10(12)15-16-17(9)2)6-4-3-5-7(13)8(6)14/h3-5,18H,1-2H3
InChIKeyQMXHAYBIJDLIQO-UHFFFAOYSA-N
XLogP2.11
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,3-difluorophenyl)ethanol?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,3-difluorophenyl)ethanol (CID 114059367) is 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,3-difluorophenyl)ethanol.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,3-difluorophenyl)ethanol?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,3-difluorophenyl)ethanol is Cn1nnc(Br)c1C(C)(O)c1cccc(F)c1F.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,3-difluorophenyl)ethanol?
The InChIKey is QMXHAYBIJDLIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2N3O/c1-11(18,9-10(12)15-16-17(9)2)6-4-3-5-7(13)8(6)14/h3-5,18H,1-2H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,3-difluorophenyl)ethanol?
1-(5-bromo-3-methyltriazol-4-yl)-1-(2,3-difluorophenyl)ethanol has a molecular weight of 318.12 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-1-(2,3-difluorophenyl)ethanol is sourced from PubChem (CID 114059367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).