ethyl 1-(6-bromo-2-pyridinyl)triazole-4-carboxylate

C10H9BrN4O2 — CID 21290350

IUPACethyl 1-(6-bromo-2-pyridinyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(Br)n2)nn1
InChIInChI=1S/C10H9BrN4O2/c1-2-17-10(16)7-6-15(14-13-7)9-5-3-4-8(11)12-9/h3-6H,2H2,1H3
InChIKeyRJEJGZFZDVAADD-UHFFFAOYSA-N
MW297.11 g/mol
LogP1.60
Rot. Bonds3

About ethyl 1-(6-bromo-2-pyridinyl)triazole-4-carboxylate

ethyl 1-(6-bromo-2-pyridinyl)triazole-4-carboxylate (PubChem CID 21290350) has the molecular formula C10H9BrN4O2 and a molecular weight of 297.11 g/mol. Its IUPAC name is ethyl 1-(6-bromo-2-pyridinyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-bromo-2-pyridinyl)triazole-4-carboxylate
PubChem CID21290350
Molecular FormulaC10H9BrN4O2
Molecular Weight297.11 g/mol
Exact Mass295.99
IUPAC Nameethyl 1-(6-bromo-2-pyridinyl)triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccc(Br)n2)nn1
InChIInChI=1S/C10H9BrN4O2/c1-2-17-10(16)7-6-15(14-13-7)9-5-3-4-8(11)12-9/h3-6H,2H2,1H3
InChIKeyRJEJGZFZDVAADD-UHFFFAOYSA-N
XLogP1.60
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 1-(6-bromo-2-pyridinyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(6-bromo-2-pyridinyl)triazole-4-carboxylate (CID 21290350) is ethyl 1-(6-bromo-2-pyridinyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-bromo-2-pyridinyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(6-bromo-2-pyridinyl)triazole-4-carboxylate is CCOC(=O)c1cn(-c2cccc(Br)n2)nn1.
What is the InChIKey of ethyl 1-(6-bromo-2-pyridinyl)triazole-4-carboxylate?
The InChIKey is RJEJGZFZDVAADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4O2/c1-2-17-10(16)7-6-15(14-13-7)9-5-3-4-8(11)12-9/h3-6H,2H2,1H3.
What are the key properties of ethyl 1-(6-bromo-2-pyridinyl)triazole-4-carboxylate?
ethyl 1-(6-bromo-2-pyridinyl)triazole-4-carboxylate has a molecular weight of 297.11 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-bromo-2-pyridinyl)triazole-4-carboxylate is sourced from PubChem (CID 21290350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).