4-bromo-1-[(5-bromo-2-pyridinyl)methyl]benzotriazole

C12H8Br2N4 — CID 155527610

IUPAC4-bromo-1-[(5-bromo-2-pyridinyl)methyl]benzotriazole
SMILESBrc1ccc(Cn2nnc3c(Br)cccc32)nc1
InChIInChI=1S/C12H8Br2N4/c13-8-4-5-9(15-6-8)7-18-11-3-1-2-10(14)12(11)16-17-18/h1-6H,7H2
InChIKeyZAGFZECJOFXZRH-UHFFFAOYSA-N
MW368.03 g/mol
LogP3.40
Rot. Bonds2

About 4-bromo-1-[(5-bromo-2-pyridinyl)methyl]benzotriazole

4-bromo-1-[(5-bromo-2-pyridinyl)methyl]benzotriazole (PubChem CID 155527610) has the molecular formula C12H8Br2N4 and a molecular weight of 368.03 g/mol. Its IUPAC name is 4-bromo-1-[(5-bromo-2-pyridinyl)methyl]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-[(5-bromo-2-pyridinyl)methyl]benzotriazole
PubChem CID155527610
Molecular FormulaC12H8Br2N4
Molecular Weight368.03 g/mol
Exact Mass365.91
IUPAC Name4-bromo-1-[(5-bromo-2-pyridinyl)methyl]benzotriazole
SMILESBrc1ccc(Cn2nnc3c(Br)cccc32)nc1
InChIInChI=1S/C12H8Br2N4/c13-8-4-5-9(15-6-8)7-18-11-3-1-2-10(14)12(11)16-17-18/h1-6H,7H2
InChIKeyZAGFZECJOFXZRH-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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(5-bromo-2-pyridinyl)methyl]benzotriazole?
The IUPAC name of 4-bromo-1-[(5-bromo-2-pyridinyl)methyl]benzotriazole (CID 155527610) is 4-bromo-1-[(5-bromo-2-pyridinyl)methyl]benzotriazole.
What is the SMILES notation for 4-bromo-1-[(5-bromo-2-pyridinyl)methyl]benzotriazole?
The canonical SMILES for 4-bromo-1-[(5-bromo-2-pyridinyl)methyl]benzotriazole is Brc1ccc(Cn2nnc3c(Br)cccc32)nc1.
What is the InChIKey of 4-bromo-1-[(5-bromo-2-pyridinyl)methyl]benzotriazole?
The InChIKey is ZAGFZECJOFXZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2N4/c13-8-4-5-9(15-6-8)7-18-11-3-1-2-10(14)12(11)16-17-18/h1-6H,7H2.
What are the key properties of 4-bromo-1-[(5-bromo-2-pyridinyl)methyl]benzotriazole?
4-bromo-1-[(5-bromo-2-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-[(5-bromo-2-pyridinyl)methyl]benzotriazole is sourced from PubChem (CID 155527610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).