(1R)-1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanol

C16H14BrN3O — CID 134822246

IUPAC(1R)-1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanol
SMILESO[C@@H](Cn1cc(-c2ccccc2)nn1)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3O/c17-14-8-6-13(7-9-14)16(21)11-20-10-15(18-19-20)12-4-2-1-3-5-12/h1-10,16,21H,11H2/t16-/m0/s1
InChIKeyMLCHLKSSRAJHED-INIZCTEOSA-N
MW344.21 g/mol
LogP3.44
Rot. Bonds4

About (1R)-1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanol

(1R)-1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanol (PubChem CID 134822246) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is (1R)-1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanol.

Molecular Properties

Compound Name(1R)-1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanol
PubChem CID134822246
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name(1R)-1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanol
SMILESO[C@@H](Cn1cc(-c2ccccc2)nn1)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3O/c17-14-8-6-13(7-9-14)16(21)11-20-10-15(18-19-20)12-4-2-1-3-5-12/h1-10,16,21H,11H2/t16-/m0/s1
InChIKeyMLCHLKSSRAJHED-INIZCTEOSA-N
XLogP3.44
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanol?
The IUPAC name of (1R)-1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanol (CID 134822246) is (1R)-1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanol.
What is the SMILES notation for (1R)-1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanol?
The canonical SMILES for (1R)-1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanol is O[C@@H](Cn1cc(-c2ccccc2)nn1)c1ccc(Br)cc1.
What is the InChIKey of (1R)-1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanol?
The InChIKey is MLCHLKSSRAJHED-INIZCTEOSA-N. The full InChI is InChI=1S/C16H14BrN3O/c17-14-8-6-13(7-9-14)16(21)11-20-10-15(18-19-20)12-4-2-1-3-5-12/h1-10,16,21H,11H2/t16-/m0/s1.
What are the key properties of (1R)-1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanol?
(1R)-1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanol has a molecular weight of 344.21 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanol is sourced from PubChem (CID 134822246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).