3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole

C12H12Br2ClN3O — CID 115398898

IUPAC3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1-c1ccc(Br)cc1Cl
InChIInChI=1S/C12H12Br2ClN3O/c1-19-5-4-18-11(7-13)16-17-12(18)9-3-2-8(14)6-10(9)15/h2-3,6H,4-5,7H2,1H3
InChIKeyFZHSRELFYSLDQJ-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.90
Rot. Bonds5

About 3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole

3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole (PubChem CID 115398898) has the molecular formula C12H12Br2ClN3O and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole
PubChem CID115398898
Molecular FormulaC12H12Br2ClN3O
Molecular Weight409.51 g/mol
Exact Mass406.90
IUPAC Name3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole
SMILESCOCCn1c(CBr)nnc1-c1ccc(Br)cc1Cl
InChIInChI=1S/C12H12Br2ClN3O/c1-19-5-4-18-11(7-13)16-17-12(18)9-3-2-8(14)6-10(9)15/h2-3,6H,4-5,7H2,1H3
InChIKeyFZHSRELFYSLDQJ-UHFFFAOYSA-N
XLogP3.90
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.90
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

[5-(2-chloro-4-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 106864708
3-(bromomethyl)-5-(2,4-dichlorophenyl)-4-propyl-1,2,4-triazole
CID 113302502
[5-(5-bromo-2-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanol
CID 115395966
3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
CID 115399222
3-(chloromethyl)-5-(2,5-dichlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115397493
3-(bromomethyl)-5-(2-chlorophenyl)-4-propyl-1,2,4-triazole
CID 115399740
3-(bromomethyl)-5-[(3-chlorophenyl)methyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 113302273
3-(5-bromo-2-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115393754
3-(bromomethyl)-5-(3-bromo-5-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398932
5-(4-bromo-2-chlorophenyl)-4-propyl-1,2,4-triazole-3-sulfonyl chloride
CID 113366179
[5-(2-bromo-5-methylphenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 112592875
3-(bromomethyl)-5-ethyl-4-(2-methoxyethyl)-1,2,4-triazole
CID 115398861

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The IUPAC name of 3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole (CID 115398898) is 3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The canonical SMILES for 3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole is COCCn1c(CBr)nnc1-c1ccc(Br)cc1Cl.
What is the InChIKey of 3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole?
The InChIKey is FZHSRELFYSLDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2ClN3O/c1-19-5-4-18-11(7-13)16-17-12(18)9-3-2-8(14)6-10(9)15/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole?
3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole has a molecular weight of 409.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazole is sourced from PubChem (CID 115398898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).