6-bromo-8-nitro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine

C9H9BrN4O2 — CID 58119006

IUPAC6-bromo-8-nitro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)c1nnc2c([N+](=O)[O-])cc(Br)cn12
InChIInChI=1S/C9H9BrN4O2/c1-5(2)8-11-12-9-7(14(15)16)3-6(10)4-13(8)9/h3-5H,1-2H3
InChIKeyUMLIEVKNPBVFBJ-UHFFFAOYSA-N
MW285.10 g/mol
LogP2.52
Rot. Bonds2

About 6-bromo-8-nitro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine

6-bromo-8-nitro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 58119006) has the molecular formula C9H9BrN4O2 and a molecular weight of 285.10 g/mol. Its IUPAC name is 6-bromo-8-nitro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name6-bromo-8-nitro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID58119006
Molecular FormulaC9H9BrN4O2
Molecular Weight285.10 g/mol
Exact Mass283.99
IUPAC Name6-bromo-8-nitro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine
SMILESCC(C)c1nnc2c([N+](=O)[O-])cc(Br)cn12
InChIInChI=1S/C9H9BrN4O2/c1-5(2)8-11-12-9-7(14(15)16)3-6(10)4-13(8)9/h3-5H,1-2H3
InChIKeyUMLIEVKNPBVFBJ-UHFFFAOYSA-N
XLogP2.52
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.10
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-nitro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 6-bromo-8-nitro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine (CID 58119006) is 6-bromo-8-nitro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 6-bromo-8-nitro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 6-bromo-8-nitro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine is CC(C)c1nnc2c([N+](=O)[O-])cc(Br)cn12.
What is the InChIKey of 6-bromo-8-nitro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is UMLIEVKNPBVFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4O2/c1-5(2)8-11-12-9-7(14(15)16)3-6(10)4-13(8)9/h3-5H,1-2H3.
What are the key properties of 6-bromo-8-nitro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine?
6-bromo-8-nitro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 285.10 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-nitro-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 58119006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).