6-[4-(bromomethyl)triazol-1-yl]quinoline

C12H9BrN4 — CID 62634784

IUPAC6-[4-(bromomethyl)triazol-1-yl]quinoline
SMILESBrCc1cn(-c2ccc3ncccc3c2)nn1
InChIInChI=1S/C12H9BrN4/c13-7-10-8-17(16-15-10)11-3-4-12-9(6-11)2-1-5-14-12/h1-6,8H,7H2
InChIKeyOFBYFBKKNDYBBB-UHFFFAOYSA-N
MW289.14 g/mol
LogP2.71
Rot. Bonds2

About 6-[4-(bromomethyl)triazol-1-yl]quinoline

6-[4-(bromomethyl)triazol-1-yl]quinoline (PubChem CID 62634784) has the molecular formula C12H9BrN4 and a molecular weight of 289.14 g/mol. Its IUPAC name is 6-[4-(bromomethyl)triazol-1-yl]quinoline.

Molecular Properties

Compound Name6-[4-(bromomethyl)triazol-1-yl]quinoline
PubChem CID62634784
Molecular FormulaC12H9BrN4
Molecular Weight289.14 g/mol
Exact Mass288.00
IUPAC Name6-[4-(bromomethyl)triazol-1-yl]quinoline
SMILESBrCc1cn(-c2ccc3ncccc3c2)nn1
InChIInChI=1S/C12H9BrN4/c13-7-10-8-17(16-15-10)11-3-4-12-9(6-11)2-1-5-14-12/h1-6,8H,7H2
InChIKeyOFBYFBKKNDYBBB-UHFFFAOYSA-N
XLogP2.71
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-[4-(bromomethyl)triazol-1-yl]quinoline?
The IUPAC name of 6-[4-(bromomethyl)triazol-1-yl]quinoline (CID 62634784) is 6-[4-(bromomethyl)triazol-1-yl]quinoline.
What is the SMILES notation for 6-[4-(bromomethyl)triazol-1-yl]quinoline?
The canonical SMILES for 6-[4-(bromomethyl)triazol-1-yl]quinoline is BrCc1cn(-c2ccc3ncccc3c2)nn1.
What is the InChIKey of 6-[4-(bromomethyl)triazol-1-yl]quinoline?
The InChIKey is OFBYFBKKNDYBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4/c13-7-10-8-17(16-15-10)11-3-4-12-9(6-11)2-1-5-14-12/h1-6,8H,7H2.
What are the key properties of 6-[4-(bromomethyl)triazol-1-yl]quinoline?
6-[4-(bromomethyl)triazol-1-yl]quinoline has a molecular weight of 289.14 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(bromomethyl)triazol-1-yl]quinoline is sourced from PubChem (CID 62634784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).