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

C12H14BrN3O2 — CID 112735939

IUPAC2-(5-bromo-2-methoxyphenyl)-1-(2-methyltriazol-4-yl)ethanol
SMILESCOc1ccc(Br)cc1CC(O)c1cnn(C)n1
InChIInChI=1S/C12H14BrN3O2/c1-16-14-7-10(15-16)11(17)6-8-5-9(13)3-4-12(8)18-2/h3-5,7,11,17H,6H2,1-2H3
InChIKeyCEJOUUVLGQNOEC-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.86
Rot. Bonds4

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

2-(5-bromo-2-methoxyphenyl)-1-(2-methyltriazol-4-yl)ethanol (PubChem CID 112735939) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-1-(2-methyltriazol-4-yl)ethanol.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-1-(2-methyltriazol-4-yl)ethanol
PubChem CID112735939
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name2-(5-bromo-2-methoxyphenyl)-1-(2-methyltriazol-4-yl)ethanol
SMILESCOc1ccc(Br)cc1CC(O)c1cnn(C)n1
InChIInChI=1S/C12H14BrN3O2/c1-16-14-7-10(15-16)11(17)6-8-5-9(13)3-4-12(8)18-2/h3-5,7,11,17H,6H2,1-2H3
InChIKeyCEJOUUVLGQNOEC-UHFFFAOYSA-N
XLogP1.86
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-bromo-2-methoxyphenyl)-1-(2-methylpyrazol-3-yl)ethanol
CID 114554042
2-(5-bromo-2-methoxyphenyl)-1-(5-methyl-2-pyridinyl)ethanol
CID 81320149
1,2-bis(5-bromo-2-methoxyphenyl)ethanol
CID 63895550
2-(5-bromo-2-methoxyphenyl)-1-(2,4-dibromophenyl)ethanol
CID 107947314
2-(5-bromo-2-methoxyphenyl)-1-(5-bromothiophen-3-yl)ethanol
CID 105081985
2-(5-bromo-2-methoxyphenyl)-1-(2-methylpyrazol-3-yl)ethanamine
CID 105110600
2-(5-bromo-2-methoxyphenyl)-1-(1-methylpyrazol-3-yl)ethanamine
CID 65200515
1-(2-aminophenyl)-2-(5-bromo-2-methoxyphenyl)ethanol
CID 64832581
1-(3-bromo-5-chlorophenyl)-2-(5-bromo-2-methoxyphenyl)ethanol
CID 107947313
1-(5-bromo-2-methoxyphenyl)-4-methylpentane-2,3-diol
CID 103456639
1-(5-bromo-2-methoxyphenyl)-2-(2-methoxy-5-methylphenyl)ethanol
CID 63894596
1-(2-bromo-4-fluorophenyl)-2-(5-bromo-2-methoxyphenyl)ethanol
CID 115779284

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-1-(2-methyltriazol-4-yl)ethanol?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-1-(2-methyltriazol-4-yl)ethanol (CID 112735939) is 2-(5-bromo-2-methoxyphenyl)-1-(2-methyltriazol-4-yl)ethanol.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-1-(2-methyltriazol-4-yl)ethanol?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-1-(2-methyltriazol-4-yl)ethanol is COc1ccc(Br)cc1CC(O)c1cnn(C)n1.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-1-(2-methyltriazol-4-yl)ethanol?
The InChIKey is CEJOUUVLGQNOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-16-14-7-10(15-16)11(17)6-8-5-9(13)3-4-12(8)18-2/h3-5,7,11,17H,6H2,1-2H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-1-(2-methyltriazol-4-yl)ethanol?
2-(5-bromo-2-methoxyphenyl)-1-(2-methyltriazol-4-yl)ethanol has a molecular weight of 312.17 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-1-(2-methyltriazol-4-yl)ethanol is sourced from PubChem (CID 112735939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).