2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol

C12H14BrN3O2 — CID 62401870

IUPAC2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol
SMILESCOc1ccc(Cn2cc(CCO)nn2)cc1Br
InChIInChI=1S/C12H14BrN3O2/c1-18-12-3-2-9(6-11(12)13)7-16-8-10(4-5-17)14-15-16/h2-3,6,8,17H,4-5,7H2,1H3
InChIKeyCLBGNZXSDDXWMW-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.63
Rot. Bonds5

About 2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol

2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol (PubChem CID 62401870) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol
PubChem CID62401870
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol
SMILESCOc1ccc(Cn2cc(CCO)nn2)cc1Br
InChIInChI=1S/C12H14BrN3O2/c1-18-12-3-2-9(6-11(12)13)7-16-8-10(4-5-17)14-15-16/h2-3,6,8,17H,4-5,7H2,1H3
InChIKeyCLBGNZXSDDXWMW-UHFFFAOYSA-N
XLogP1.63
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethanol
CID 62402234
1-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 66193483
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-[[1-[2-(3-bromo-4-methoxyphenyl)ethyl]triazol-4-yl]methoxymethyl]triazole
CID 129246784
2-[1-[(4,5-dimethoxy-2-methylphenyl)methyl]triazol-4-yl]ethanol
CID 62400404
2-[1-(2,4-dibromo-5-methoxyphenyl)triazol-4-yl]ethanol
CID 103416839
2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 116641699
4-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 64516496
3-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460898
1-[2-[1-[(3-fluoro-4-methoxyphenyl)methyl]triazol-4-yl]ethyl]piperazine
CID 167798270
1-benzyl-4-[2-(5-chloro-2-methoxyphenyl)ethyl]triazole
CID 112718716
4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole
CID 62396004
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol?
The IUPAC name of 2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol (CID 62401870) is 2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol is COc1ccc(Cn2cc(CCO)nn2)cc1Br.
What is the InChIKey of 2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol?
The InChIKey is CLBGNZXSDDXWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-18-12-3-2-9(6-11(12)13)7-16-8-10(4-5-17)14-15-16/h2-3,6,8,17H,4-5,7H2,1H3.
What are the key properties of 2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol?
2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol has a molecular weight of 312.17 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromo-4-methoxyphenyl)methyl]triazol-4-yl]ethanol is sourced from PubChem (CID 62401870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).