tert-butyl 8-(bromomethyl)-3-oxo-6-phenyl-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate

C18H18BrN3O3 — CID 89180129

IUPACtert-butyl 8-(bromomethyl)-3-oxo-6-phenyl-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)n1nc2c(CBr)cc(-c3ccccc3)cn2c1=O
InChIInChI=1S/C18H18BrN3O3/c1-18(2,3)25-17(24)22-16(23)21-11-14(12-7-5-4-6-8-12)9-13(10-19)15(21)20-22/h4-9,11H,10H2,1-3H3
InChIKeyMLEPRVAIDPBYBC-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.84
Rot. Bonds2

About tert-butyl 8-(bromomethyl)-3-oxo-6-phenyl-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate

tert-butyl 8-(bromomethyl)-3-oxo-6-phenyl-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate (PubChem CID 89180129) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is tert-butyl 8-(bromomethyl)-3-oxo-6-phenyl-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(bromomethyl)-3-oxo-6-phenyl-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate
PubChem CID89180129
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Nametert-butyl 8-(bromomethyl)-3-oxo-6-phenyl-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)n1nc2c(CBr)cc(-c3ccccc3)cn2c1=O
InChIInChI=1S/C18H18BrN3O3/c1-18(2,3)25-17(24)22-16(23)21-11-14(12-7-5-4-6-8-12)9-13(10-19)15(21)20-22/h4-9,11H,10H2,1-3H3
InChIKeyMLEPRVAIDPBYBC-UHFFFAOYSA-N
XLogP3.84
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl 8-(bromomethyl)-3-oxo-6-phenyl-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 8-(bromomethyl)-3-oxo-6-phenyl-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate (CID 89180129) is tert-butyl 8-(bromomethyl)-3-oxo-6-phenyl-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(bromomethyl)-3-oxo-6-phenyl-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 8-(bromomethyl)-3-oxo-6-phenyl-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate is CC(C)(C)OC(=O)n1nc2c(CBr)cc(-c3ccccc3)cn2c1=O.
What is the InChIKey of tert-butyl 8-(bromomethyl)-3-oxo-6-phenyl-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate?
The InChIKey is MLEPRVAIDPBYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-18(2,3)25-17(24)22-16(23)21-11-14(12-7-5-4-6-8-12)9-13(10-19)15(21)20-22/h4-9,11H,10H2,1-3H3.
What are the key properties of tert-butyl 8-(bromomethyl)-3-oxo-6-phenyl-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate?
tert-butyl 8-(bromomethyl)-3-oxo-6-phenyl-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate has a molecular weight of 404.26 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(bromomethyl)-3-oxo-6-phenyl-[1,2,4]triazolo[4,3-a]pyridine-2-carboxylate is sourced from PubChem (CID 89180129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).