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

C15H10Br2ClN3 — CID 114376447

IUPAC3-(chloromethyl)-5-(2,5-dibromophenyl)-4-phenyl-1,2,4-triazole
SMILESClCc1nnc(-c2cc(Br)ccc2Br)n1-c1ccccc1
InChIInChI=1S/C15H10Br2ClN3/c16-10-6-7-13(17)12(8-10)15-20-19-14(9-18)21(15)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyLKCPBIYQSLDYJW-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.20
Rot. Bonds3

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

3-(chloromethyl)-5-(2,5-dibromophenyl)-4-phenyl-1,2,4-triazole (PubChem CID 114376447) has the molecular formula C15H10Br2ClN3 and a molecular weight of 427.53 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(2,5-dibromophenyl)-4-phenyl-1,2,4-triazole
PubChem CID114376447
Molecular FormulaC15H10Br2ClN3
Molecular Weight427.53 g/mol
Exact Mass424.89
IUPAC Name3-(chloromethyl)-5-(2,5-dibromophenyl)-4-phenyl-1,2,4-triazole
SMILESClCc1nnc(-c2cc(Br)ccc2Br)n1-c1ccccc1
InChIInChI=1S/C15H10Br2ClN3/c16-10-6-7-13(17)12(8-10)15-20-19-14(9-18)21(15)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyLKCPBIYQSLDYJW-UHFFFAOYSA-N
XLogP5.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.20
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-(4-bromo-2-chlorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 115397312
3-(chloromethyl)-5-(2,5-dibromophenyl)-4-methyl-1,2,4-triazole
CID 114376453
3-(2-bromo-6-fluorophenyl)-5-(chloromethyl)-4-phenyl-1,2,4-triazole
CID 114561401
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-(chloromethyl)-5-methyl-4-phenyl-1,2,4-triazole
CID 79021080
3-(chloromethyl)-4-phenyl-5-(2-phenylethyl)-1,2,4-triazole
CID 83968299
5-bromo-2-(5-methyl-4-phenyl-1,2,4-triazol-3-yl)aniline
CID 61361374
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 137058521
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 137058538
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 137058432

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-phenyl-1,2,4-triazole (CID 114376447) is 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-phenyl-1,2,4-triazole is ClCc1nnc(-c2cc(Br)ccc2Br)n1-c1ccccc1.
What is the InChIKey of 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is LKCPBIYQSLDYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Br2ClN3/c16-10-6-7-13(17)12(8-10)15-20-19-14(9-18)21(15)11-4-2-1-3-5-11/h1-8H,9H2.
What are the key properties of 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-phenyl-1,2,4-triazole?
3-(chloromethyl)-5-(2,5-dibromophenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 427.53 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(2,5-dibromophenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 114376447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).