1-(2-bromo-4-iodophenyl)-4-(bromomethyl)triazole

C9H6Br2IN3 — CID 130499582

IUPAC1-(2-bromo-4-iodophenyl)-4-(bromomethyl)triazole
SMILESBrCc1cn(-c2ccc(I)cc2Br)nn1
InChIInChI=1S/C9H6Br2IN3/c10-4-7-5-15(14-13-7)9-2-1-6(12)3-8(9)11/h1-3,5H,4H2
InChIKeyVKIQNEUXAGUYDK-UHFFFAOYSA-N
MW442.88 g/mol
LogP3.53
Rot. Bonds2

About 1-(2-bromo-4-iodophenyl)-4-(bromomethyl)triazole

1-(2-bromo-4-iodophenyl)-4-(bromomethyl)triazole (PubChem CID 130499582) has the molecular formula C9H6Br2IN3 and a molecular weight of 442.88 g/mol. Its IUPAC name is 1-(2-bromo-4-iodophenyl)-4-(bromomethyl)triazole.

Molecular Properties

Compound Name1-(2-bromo-4-iodophenyl)-4-(bromomethyl)triazole
PubChem CID130499582
Molecular FormulaC9H6Br2IN3
Molecular Weight442.88 g/mol
Exact Mass440.80
IUPAC Name1-(2-bromo-4-iodophenyl)-4-(bromomethyl)triazole
SMILESBrCc1cn(-c2ccc(I)cc2Br)nn1
InChIInChI=1S/C9H6Br2IN3/c10-4-7-5-15(14-13-7)9-2-1-6(12)3-8(9)11/h1-3,5H,4H2
InChIKeyVKIQNEUXAGUYDK-UHFFFAOYSA-N
XLogP3.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-5-iodophenyl)-4-(chloromethyl)triazole
CID 130499578
4-(bromomethyl)-1-(4-fluoro-2-methylphenyl)triazole
CID 62401176
2-[1-(2-chloro-4-iodophenyl)triazol-4-yl]ethanamine
CID 107607856
4-(bromomethyl)-1-(2-methylphenyl)triazole
CID 62401939
1-(3-bromo-4-fluorophenyl)-4-(bromomethyl)triazole
CID 104781639
1-(4-bromo-3-fluorophenyl)-4-(bromomethyl)triazole
CID 65436233
N-[[1-(2-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 66205063
4-(bromomethyl)-1-(2,3,5-trifluorophenyl)triazole
CID 62814137
3-bromo-8-[4-(bromomethyl)triazol-1-yl]quinoline
CID 116785501
4-(bromomethyl)-1-(4-fluoro-2-nitrophenyl)triazole
CID 62400425
N-[[1-(2-bromo-4-chlorophenyl)triazol-4-yl]methyl]cyclopropanamine
CID 81271668
N-[[1-(2-chloro-4-iodophenyl)triazol-4-yl]methyl]-1-cyclopropylmethanamine
CID 107607854

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-iodophenyl)-4-(bromomethyl)triazole?
The IUPAC name of 1-(2-bromo-4-iodophenyl)-4-(bromomethyl)triazole (CID 130499582) is 1-(2-bromo-4-iodophenyl)-4-(bromomethyl)triazole.
What is the SMILES notation for 1-(2-bromo-4-iodophenyl)-4-(bromomethyl)triazole?
The canonical SMILES for 1-(2-bromo-4-iodophenyl)-4-(bromomethyl)triazole is BrCc1cn(-c2ccc(I)cc2Br)nn1.
What is the InChIKey of 1-(2-bromo-4-iodophenyl)-4-(bromomethyl)triazole?
The InChIKey is VKIQNEUXAGUYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2IN3/c10-4-7-5-15(14-13-7)9-2-1-6(12)3-8(9)11/h1-3,5H,4H2.
What are the key properties of 1-(2-bromo-4-iodophenyl)-4-(bromomethyl)triazole?
1-(2-bromo-4-iodophenyl)-4-(bromomethyl)triazole has a molecular weight of 442.88 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-iodophenyl)-4-(bromomethyl)triazole is sourced from PubChem (CID 130499582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).