3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole

C15H10BrCl2N3 — CID 115397312

IUPAC3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
SMILESClCc1nnc(-c2ccc(Br)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C15H10BrCl2N3/c16-10-6-7-12(13(18)8-10)15-20-19-14(9-17)21(15)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyIAILOBVSZBIPLE-UHFFFAOYSA-N
MW383.08 g/mol
LogP5.09
Rot. Bonds3

About 3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole

3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole (PubChem CID 115397312) has the molecular formula C15H10BrCl2N3 and a molecular weight of 383.08 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
PubChem CID115397312
Molecular FormulaC15H10BrCl2N3
Molecular Weight383.08 g/mol
Exact Mass380.94
IUPAC Name3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
SMILESClCc1nnc(-c2ccc(Br)cc2Cl)n1-c1ccccc1
InChIInChI=1S/C15H10BrCl2N3/c16-10-6-7-12(13(18)8-10)15-20-19-14(9-17)21(15)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyIAILOBVSZBIPLE-UHFFFAOYSA-N
XLogP5.09
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 ≤ 55.09
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

3-(5-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 115397324
3-(chloromethyl)-5-(2,5-dibromophenyl)-4-phenyl-1,2,4-triazole
CID 114376447
3-(chloromethyl)-5-(2,6-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115397296
3-(chloromethyl)-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 83968302
3-(2-bromo-6-fluorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 114561401
3-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 79021080
3-(chloromethyl)-5-(2-chloro-4-methylphenyl)-4-methyl-1,2,4-triazole
CID 106864685
3-(bromomethyl)-5-(3,4-dichlorophenyl)-4-phenyl-1,2,4-triazole
CID 115398710
5-bromo-2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline
CID 61361374
3-(4-bromo-2-chlorophenyl)-5-(bromomethyl)-4-cyclopropyl-1,2,4-triazole
CID 115399222
[5-(4-bromo-2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methanamine
CID 112593192
[5-(2,4-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395828

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole (CID 115397312) is 3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole is ClCc1nnc(-c2ccc(Br)cc2Cl)n1-c1ccccc1.
What is the InChIKey of 3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole?
The InChIKey is IAILOBVSZBIPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrCl2N3/c16-10-6-7-12(13(18)8-10)15-20-19-14(9-17)21(15)11-4-2-1-3-5-11/h1-8H,9H2.
What are the key properties of 3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole?
3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole has a molecular weight of 383.08 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 115397312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).