3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole

C12H13BrFN3O — CID 102885880

IUPAC3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole
SMILESCCn1c(CBr)nnc1-c1ccc(OC)cc1F
InChIInChI=1S/C12H13BrFN3O/c1-3-17-11(7-13)15-16-12(17)9-5-4-8(18-2)6-10(9)14/h4-6H,3,7H2,1-2H3
InChIKeyOLWZDLLOGQHTBT-UHFFFAOYSA-N
MW314.16 g/mol
LogP3.01
Rot. Bonds4

About 3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole

3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole (PubChem CID 102885880) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is 3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole
PubChem CID102885880
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC Name3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole
SMILESCCn1c(CBr)nnc1-c1ccc(OC)cc1F
InChIInChI=1S/C12H13BrFN3O/c1-3-17-11(7-13)15-16-12(17)9-5-4-8(18-2)6-10(9)14/h4-6H,3,7H2,1-2H3
InChIKeyOLWZDLLOGQHTBT-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
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

3-(bromomethyl)-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 115399547
3-(chloromethyl)-5-(2-fluoro-4-methoxyphenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 102885859
3-(bromomethyl)-5-(2,4-difluorophenyl)-4-propyl-1,2,4-triazole
CID 113302498
[5-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 102885893
3-(bromomethyl)-4-ethyl-5-(4-fluoro-3-methylphenyl)-1,2,4-triazole
CID 115399500
[4-cyclopropyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazol-3-yl]methanol
CID 102885831
3-(2-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole
CID 102885848
3-(2-fluoro-4-methoxyphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 102885855
3-(bromomethyl)-5-(4-chlorophenyl)-4-ethyl-1,2,4-triazole
CID 115399465
3-(bromomethyl)-5-(2,4-dichlorophenyl)-4-propyl-1,2,4-triazole
CID 113302502
3-ethyl-2-(2-fluoro-4-methoxyphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 25115285
3-(bromomethyl)-5-(2,6-dichlorophenyl)-4-ethyl-1,2,4-triazole
CID 115399522

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole (CID 102885880) is 3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole is CCn1c(CBr)nnc1-c1ccc(OC)cc1F.
What is the InChIKey of 3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole?
The InChIKey is OLWZDLLOGQHTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-3-17-11(7-13)15-16-12(17)9-5-4-8(18-2)6-10(9)14/h4-6H,3,7H2,1-2H3.
What are the key properties of 3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole?
3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole has a molecular weight of 314.16 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-ethyl-5-(2-fluoro-4-methoxyphenyl)-1,2,4-triazole is sourced from PubChem (CID 102885880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).