1-(4-bromo-2,6-dichlorophenyl)-4-(chloromethyl)triazole

C9H5BrCl3N3 — CID 62399680

IUPAC1-(4-bromo-2,6-dichlorophenyl)-4-(chloromethyl)triazole
SMILESClCc1cn(-c2c(Cl)cc(Br)cc2Cl)nn1
InChIInChI=1S/C9H5BrCl3N3/c10-5-1-7(12)9(8(13)2-5)16-4-6(3-11)14-15-16/h1-2,4H,3H2
InChIKeyIFUWEBKDSFEXQR-UHFFFAOYSA-N
MW341.42 g/mol
LogP4.08
Rot. Bonds2

About 1-(4-bromo-2,6-dichlorophenyl)-4-(chloromethyl)triazole

1-(4-bromo-2,6-dichlorophenyl)-4-(chloromethyl)triazole (PubChem CID 62399680) has the molecular formula C9H5BrCl3N3 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dichlorophenyl)-4-(chloromethyl)triazole.

Molecular Properties

Compound Name1-(4-bromo-2,6-dichlorophenyl)-4-(chloromethyl)triazole
PubChem CID62399680
Molecular FormulaC9H5BrCl3N3
Molecular Weight341.42 g/mol
Exact Mass338.87
IUPAC Name1-(4-bromo-2,6-dichlorophenyl)-4-(chloromethyl)triazole
SMILESClCc1cn(-c2c(Cl)cc(Br)cc2Cl)nn1
InChIInChI=1S/C9H5BrCl3N3/c10-5-1-7(12)9(8(13)2-5)16-4-6(3-11)14-15-16/h1-2,4H,3H2
InChIKeyIFUWEBKDSFEXQR-UHFFFAOYSA-N
XLogP4.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 54.08
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 1-(4-bromo-2,6-dichlorophenyl)-4-(chloromethyl)triazole?
The IUPAC name of 1-(4-bromo-2,6-dichlorophenyl)-4-(chloromethyl)triazole (CID 62399680) is 1-(4-bromo-2,6-dichlorophenyl)-4-(chloromethyl)triazole.
What is the SMILES notation for 1-(4-bromo-2,6-dichlorophenyl)-4-(chloromethyl)triazole?
The canonical SMILES for 1-(4-bromo-2,6-dichlorophenyl)-4-(chloromethyl)triazole is ClCc1cn(-c2c(Cl)cc(Br)cc2Cl)nn1.
What is the InChIKey of 1-(4-bromo-2,6-dichlorophenyl)-4-(chloromethyl)triazole?
The InChIKey is IFUWEBKDSFEXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrCl3N3/c10-5-1-7(12)9(8(13)2-5)16-4-6(3-11)14-15-16/h1-2,4H,3H2.
What are the key properties of 1-(4-bromo-2,6-dichlorophenyl)-4-(chloromethyl)triazole?
1-(4-bromo-2,6-dichlorophenyl)-4-(chloromethyl)triazole has a molecular weight of 341.42 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dichlorophenyl)-4-(chloromethyl)triazole is sourced from PubChem (CID 62399680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).