1-(2-bromo-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanol

C12H14BrN3O — CID 107985909

IUPAC1-(2-bromo-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanol
SMILESCc1cccc(C(O)Cc2cn(C)nn2)c1Br
InChIInChI=1S/C12H14BrN3O/c1-8-4-3-5-10(12(8)13)11(17)6-9-7-16(2)15-14-9/h3-5,7,11,17H,6H2,1-2H3
InChIKeyHDXBLTCYYMPYOJ-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.16
Rot. Bonds3

About 1-(2-bromo-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanol

1-(2-bromo-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanol (PubChem CID 107985909) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 1-(2-bromo-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanol.

Molecular Properties

Compound Name1-(2-bromo-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanol
PubChem CID107985909
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name1-(2-bromo-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanol
SMILESCc1cccc(C(O)Cc2cn(C)nn2)c1Br
InChIInChI=1S/C12H14BrN3O/c1-8-4-3-5-10(12(8)13)11(17)6-9-7-16(2)15-14-9/h3-5,7,11,17H,6H2,1-2H3
InChIKeyHDXBLTCYYMPYOJ-UHFFFAOYSA-N
XLogP2.16
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-6-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107048204
1-(5-chloro-2-methylphenyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107065654
4-[3-bromo-2-(2-methylphenyl)propyl]-1-methyltriazole
CID 107058173
1-(2-bromo-3-methylphenyl)-2-(5-methyl-2-pyridinyl)ethanol
CID 114024113
1-(2-fluoro-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanamine
CID 107064355
4-[3-chloro-2-(2-methylphenyl)propyl]-1-methyltriazole
CID 107058169
1-(3-methylfuran-2-yl)-2-(1-methyltriazol-4-yl)ethanol
CID 107046440
1-(2,5-dimethylthiophen-3-yl)-2-(1-methyltriazol-4-yl)ethanol
CID 107045985
1-(5-methylfuran-2-yl)-2-(1-methyltriazol-4-yl)ethanol
CID 107045816
1-(2-bromo-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 114024293
1-(4-bromo-5-methylthiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanol
CID 107046515
1-(3-fluoro-4-pyridinyl)-2-(1-methyltriazol-4-yl)ethanol
CID 107048060

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanol?
The IUPAC name of 1-(2-bromo-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanol (CID 107985909) is 1-(2-bromo-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanol.
What is the SMILES notation for 1-(2-bromo-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanol?
The canonical SMILES for 1-(2-bromo-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanol is Cc1cccc(C(O)Cc2cn(C)nn2)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanol?
The InChIKey is HDXBLTCYYMPYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-8-4-3-5-10(12(8)13)11(17)6-9-7-16(2)15-14-9/h3-5,7,11,17H,6H2,1-2H3.
What are the key properties of 1-(2-bromo-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanol?
1-(2-bromo-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanol has a molecular weight of 296.17 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylphenyl)-2-(1-methyltriazol-4-yl)ethanol is sourced from PubChem (CID 107985909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).