5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine

C11H13BrN6O2 — CID 103099209

IUPAC5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine
SMILESCCCNc1ccc(Cn2nc([N+](=O)[O-])nc2Br)cn1
InChIInChI=1S/C11H13BrN6O2/c1-2-5-13-9-4-3-8(6-14-9)7-17-10(12)15-11(16-17)18(19)20/h3-4,6H,2,5,7H2,1H3,(H,13,14)
InChIKeyGWHJSZAUPVXSJU-UHFFFAOYSA-N
MW341.17 g/mol
LogP2.21
Rot. Bonds6

About 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine

5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine (PubChem CID 103099209) has the molecular formula C11H13BrN6O2 and a molecular weight of 341.17 g/mol. Its IUPAC name is 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine.

Molecular Properties

Compound Name5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine
PubChem CID103099209
Molecular FormulaC11H13BrN6O2
Molecular Weight341.17 g/mol
Exact Mass340.03
IUPAC Name5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine
SMILESCCCNc1ccc(Cn2nc([N+](=O)[O-])nc2Br)cn1
InChIInChI=1S/C11H13BrN6O2/c1-2-5-13-9-4-3-8(6-14-9)7-17-10(12)15-11(16-17)18(19)20/h3-4,6H,2,5,7H2,1H3,(H,13,14)
InChIKeyGWHJSZAUPVXSJU-UHFFFAOYSA-N
XLogP2.21
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 52.21
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'}

Analyze 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine?
The IUPAC name of 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine (CID 103099209) is 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine.
What is the SMILES notation for 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine?
The canonical SMILES for 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine is CCCNc1ccc(Cn2nc([N+](=O)[O-])nc2Br)cn1.
What is the InChIKey of 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine?
The InChIKey is GWHJSZAUPVXSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN6O2/c1-2-5-13-9-4-3-8(6-14-9)7-17-10(12)15-11(16-17)18(19)20/h3-4,6H,2,5,7H2,1H3,(H,13,14).
What are the key properties of 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine?
5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine has a molecular weight of 341.17 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-N-propylpyridin-2-amine is sourced from PubChem (CID 103099209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).