4-bromo-1-[(6-bromo-3-pyridinyl)methyl]benzotriazole

C12H8Br2N4 — CID 155539343

IUPAC4-bromo-1-[(6-bromo-3-pyridinyl)methyl]benzotriazole
SMILESBrc1ccc(Cn2nnc3c(Br)cccc32)cn1
InChIInChI=1S/C12H8Br2N4/c13-9-2-1-3-10-12(9)16-17-18(10)7-8-4-5-11(14)15-6-8/h1-6H,7H2
InChIKeyLXJOFXHFXKYJTF-UHFFFAOYSA-N
MW368.03 g/mol
LogP3.40
Rot. Bonds2

About 4-bromo-1-[(6-bromo-3-pyridinyl)methyl]benzotriazole

4-bromo-1-[(6-bromo-3-pyridinyl)methyl]benzotriazole (PubChem CID 155539343) has the molecular formula C12H8Br2N4 and a molecular weight of 368.03 g/mol. Its IUPAC name is 4-bromo-1-[(6-bromo-3-pyridinyl)methyl]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-[(6-bromo-3-pyridinyl)methyl]benzotriazole
PubChem CID155539343
Molecular FormulaC12H8Br2N4
Molecular Weight368.03 g/mol
Exact Mass365.91
IUPAC Name4-bromo-1-[(6-bromo-3-pyridinyl)methyl]benzotriazole
SMILESBrc1ccc(Cn2nnc3c(Br)cccc32)cn1
InChIInChI=1S/C12H8Br2N4/c13-9-2-1-3-10-12(9)16-17-18(10)7-8-4-5-11(14)15-6-8/h1-6H,7H2
InChIKeyLXJOFXHFXKYJTF-UHFFFAOYSA-N
XLogP3.40
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.03
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(6-bromo-3-pyridinyl)methyl]benzotriazole?
The IUPAC name of 4-bromo-1-[(6-bromo-3-pyridinyl)methyl]benzotriazole (CID 155539343) is 4-bromo-1-[(6-bromo-3-pyridinyl)methyl]benzotriazole.
What is the SMILES notation for 4-bromo-1-[(6-bromo-3-pyridinyl)methyl]benzotriazole?
The canonical SMILES for 4-bromo-1-[(6-bromo-3-pyridinyl)methyl]benzotriazole is Brc1ccc(Cn2nnc3c(Br)cccc32)cn1.
What is the InChIKey of 4-bromo-1-[(6-bromo-3-pyridinyl)methyl]benzotriazole?
The InChIKey is LXJOFXHFXKYJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2N4/c13-9-2-1-3-10-12(9)16-17-18(10)7-8-4-5-11(14)15-6-8/h1-6H,7H2.
What are the key properties of 4-bromo-1-[(6-bromo-3-pyridinyl)methyl]benzotriazole?
4-bromo-1-[(6-bromo-3-pyridinyl)methyl]benzotriazole has a molecular weight of 368.03 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(6-bromo-3-pyridinyl)methyl]benzotriazole is sourced from PubChem (CID 155539343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).