4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole

C12H13BrFN3O — CID 113453856

IUPAC4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole
SMILESCOc1cccc(Cn2cc(C(C)Br)nn2)c1F
InChIInChI=1S/C12H13BrFN3O/c1-8(13)10-7-17(16-15-10)6-9-4-3-5-11(18-2)12(9)14/h3-5,7-8H,6H2,1-2H3
InChIKeyZVMXACKJEPVIHB-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.93
Rot. Bonds4

About 4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole

4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole (PubChem CID 113453856) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole
PubChem CID113453856
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC Name4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole
SMILESCOc1cccc(Cn2cc(C(C)Br)nn2)c1F
InChIInChI=1S/C12H13BrFN3O/c1-8(13)10-7-17(16-15-10)6-9-4-3-5-11(18-2)12(9)14/h3-5,7-8H,6H2,1-2H3
InChIKeyZVMXACKJEPVIHB-UHFFFAOYSA-N
XLogP2.93
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(1-bromoethyl)-1-[(2,3-difluorophenyl)methyl]triazole
CID 81448341
4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole
CID 81449354
2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine
CID 81449355
3-[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460776
N-[[1-[(2-fluoro-3-methoxyphenyl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 104795563
4-[[4-(1-bromoethyl)triazol-1-yl]methyl]quinoline
CID 81448335
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole
CID 116621365
4-(1-bromoethyl)-1-[(4-ethylphenyl)methyl]triazole
CID 81450069
1-[1-[(2-fluorophenyl)methyl]triazol-4-yl]ethanamine
CID 114420088
1-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 104794788
4-(1-bromoethyl)-1-[2-(2,6-dichlorophenoxy)ethyl]triazole
CID 81449598
1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanol
CID 81444017

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole?
The IUPAC name of 4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole (CID 113453856) is 4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole is COc1cccc(Cn2cc(C(C)Br)nn2)c1F.
What is the InChIKey of 4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole?
The InChIKey is ZVMXACKJEPVIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-8(13)10-7-17(16-15-10)6-9-4-3-5-11(18-2)12(9)14/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole?
4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole has a molecular weight of 314.16 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole is sourced from PubChem (CID 113453856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).