3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole

C15H10BrCl2N3 — CID 115398710

IUPAC3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole
SMILESClc1ccc(-c2nnc(CBr)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C15H10BrCl2N3/c16-9-14-19-20-15(10-6-7-12(17)13(18)8-10)21(14)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyIMTFFMCXORGPOJ-UHFFFAOYSA-N
MW383.08 g/mol
LogP5.14
Rot. Bonds3

About 3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole

3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole (PubChem CID 115398710) has the molecular formula C15H10BrCl2N3 and a molecular weight of 383.08 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole
PubChem CID115398710
Molecular FormulaC15H10BrCl2N3
Molecular Weight383.08 g/mol
Exact Mass380.94
IUPAC Name3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole
SMILESClc1ccc(-c2nnc(CBr)n2-c2ccccc2)cc1Cl
InChIInChI=1S/C15H10BrCl2N3/c16-9-14-19-20-15(10-6-7-12(17)13(18)8-10)21(14)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyIMTFFMCXORGPOJ-UHFFFAOYSA-N
XLogP5.14
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.08
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(3-chloro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanamine
CID 115943875
3-[5-(bromomethyl)-4-phenyl-1,2,4-triazol-3-yl]benzonitrile
CID 115398767
3-(3-bromo-5-fluorophenyl)-5-(bromomethyl)-4-phenyl-1,2,4-triazole
CID 115398787
3-(bromomethyl)-5-(2,6-difluorophenyl)-4-phenyl-1,2,4-triazole
CID 115398734
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 83968302
[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395824
3-(5-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 115397324
[5-(3,4-difluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395862
3-(bromomethyl)-4-phenyl-5-propyl-1,2,4-triazole
CID 115398768
3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 115397312
[5-(3-fluoro-4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395836
3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115397296

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole (CID 115398710) is 3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole is Clc1ccc(-c2nnc(CBr)n2-c2ccccc2)cc1Cl.
What is the InChIKey of 3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is IMTFFMCXORGPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrCl2N3/c16-9-14-19-20-15(10-6-7-12(17)13(18)8-10)21(14)11-4-2-1-3-5-11/h1-8H,9H2.
What are the key properties of 3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole?
3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 383.08 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 115398710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).