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

C9H6BrCl2N3 — CID 142563976

IUPAC5-bromo-3-(chloromethyl)-1-(2-chlorophenyl)-1,2,4-triazole
SMILESClCc1nc(Br)n(-c2ccccc2Cl)n1
InChIInChI=1S/C9H6BrCl2N3/c10-9-13-8(5-11)14-15(9)7-4-2-1-3-6(7)12/h1-4H,5H2
InChIKeyTUTSKBXKRWEGDZ-UHFFFAOYSA-N
MW306.98 g/mol
LogP3.42
Rot. Bonds2

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

5-bromo-3-(chloromethyl)-1-(2-chlorophenyl)-1,2,4-triazole (PubChem CID 142563976) has the molecular formula C9H6BrCl2N3 and a molecular weight of 306.98 g/mol. Its IUPAC name is 5-bromo-3-(chloromethyl)-1-(2-chlorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-bromo-3-(chloromethyl)-1-(2-chlorophenyl)-1,2,4-triazole
PubChem CID142563976
Molecular FormulaC9H6BrCl2N3
Molecular Weight306.98 g/mol
Exact Mass304.91
IUPAC Name5-bromo-3-(chloromethyl)-1-(2-chlorophenyl)-1,2,4-triazole
SMILESClCc1nc(Br)n(-c2ccccc2Cl)n1
InChIInChI=1S/C9H6BrCl2N3/c10-9-13-8(5-11)14-15(9)7-4-2-1-3-6(7)12/h1-4H,5H2
InChIKeyTUTSKBXKRWEGDZ-UHFFFAOYSA-N
XLogP3.42
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.98
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(chloromethyl)-1-(2-chlorophenyl)-1,2,4-triazole?
The IUPAC name of 5-bromo-3-(chloromethyl)-1-(2-chlorophenyl)-1,2,4-triazole (CID 142563976) is 5-bromo-3-(chloromethyl)-1-(2-chlorophenyl)-1,2,4-triazole.
What is the SMILES notation for 5-bromo-3-(chloromethyl)-1-(2-chlorophenyl)-1,2,4-triazole?
The canonical SMILES for 5-bromo-3-(chloromethyl)-1-(2-chlorophenyl)-1,2,4-triazole is ClCc1nc(Br)n(-c2ccccc2Cl)n1.
What is the InChIKey of 5-bromo-3-(chloromethyl)-1-(2-chlorophenyl)-1,2,4-triazole?
The InChIKey is TUTSKBXKRWEGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrCl2N3/c10-9-13-8(5-11)14-15(9)7-4-2-1-3-6(7)12/h1-4H,5H2.
What are the key properties of 5-bromo-3-(chloromethyl)-1-(2-chlorophenyl)-1,2,4-triazole?
5-bromo-3-(chloromethyl)-1-(2-chlorophenyl)-1,2,4-triazole has a molecular weight of 306.98 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(chloromethyl)-1-(2-chlorophenyl)-1,2,4-triazole is sourced from PubChem (CID 142563976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).