5-bromo-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridin-2-amine

C12H9BrN6O2 — CID 84587545

IUPAC5-bromo-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cc(Br)cnc1NCc1nnc2ccccn12
InChIInChI=1S/C12H9BrN6O2/c13-8-5-9(19(20)21)12(14-6-8)15-7-11-17-16-10-3-1-2-4-18(10)11/h1-6H,7H2,(H,14,15)
InChIKeyQWTCAXSCNICEMG-UHFFFAOYSA-N
MW349.15 g/mol
LogP2.41
Rot. Bonds4

About 5-bromo-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridin-2-amine

5-bromo-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridin-2-amine (PubChem CID 84587545) has the molecular formula C12H9BrN6O2 and a molecular weight of 349.15 g/mol. Its IUPAC name is 5-bromo-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridin-2-amine
PubChem CID84587545
Molecular FormulaC12H9BrN6O2
Molecular Weight349.15 g/mol
Exact Mass348.00
IUPAC Name5-bromo-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridin-2-amine
SMILESO=[N+]([O-])c1cc(Br)cnc1NCc1nnc2ccccn12
InChIInChI=1S/C12H9BrN6O2/c13-8-5-9(19(20)21)12(14-6-8)15-7-11-17-16-10-3-1-2-4-18(10)11/h1-6H,7H2,(H,14,15)
InChIKeyQWTCAXSCNICEMG-UHFFFAOYSA-N
XLogP2.41
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.15
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-bromo-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridin-2-amine?
The IUPAC name of 5-bromo-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridin-2-amine (CID 84587545) is 5-bromo-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 5-bromo-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridin-2-amine?
The canonical SMILES for 5-bromo-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridin-2-amine is O=[N+]([O-])c1cc(Br)cnc1NCc1nnc2ccccn12.
What is the InChIKey of 5-bromo-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridin-2-amine?
The InChIKey is QWTCAXSCNICEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN6O2/c13-8-5-9(19(20)21)12(14-6-8)15-7-11-17-16-10-3-1-2-4-18(10)11/h1-6H,7H2,(H,14,15).
What are the key properties of 5-bromo-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridin-2-amine?
5-bromo-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridin-2-amine has a molecular weight of 349.15 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 84587545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).