[3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]hydrazine

C8H8BrN7O2 — CID 103099247

IUPAC[3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]hydrazine
SMILESNNc1ncccc1Cn1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C8H8BrN7O2/c9-7-12-8(16(17)18)14-15(7)4-5-2-1-3-11-6(5)13-10/h1-3H,4,10H2,(H,11,13)
InChIKeyVJKQAGXUGYVIEI-UHFFFAOYSA-N
MW314.10 g/mol
LogP0.68
Rot. Bonds4

About [3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]hydrazine

[3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]hydrazine (PubChem CID 103099247) has the molecular formula C8H8BrN7O2 and a molecular weight of 314.10 g/mol. Its IUPAC name is [3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]hydrazine.

Molecular Properties

Compound Name[3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]hydrazine
PubChem CID103099247
Molecular FormulaC8H8BrN7O2
Molecular Weight314.10 g/mol
Exact Mass312.99
IUPAC Name[3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]hydrazine
SMILESNNc1ncccc1Cn1nc([N+](=O)[O-])nc1Br
InChIInChI=1S/C8H8BrN7O2/c9-7-12-8(16(17)18)14-15(7)4-5-2-1-3-11-6(5)13-10/h1-3H,4,10H2,(H,11,13)
InChIKeyVJKQAGXUGYVIEI-UHFFFAOYSA-N
XLogP0.68
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.10
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 [3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]hydrazine?
The IUPAC name of [3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]hydrazine (CID 103099247) is [3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]hydrazine.
What is the SMILES notation for [3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]hydrazine?
The canonical SMILES for [3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]hydrazine is NNc1ncccc1Cn1nc([N+](=O)[O-])nc1Br.
What is the InChIKey of [3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]hydrazine?
The InChIKey is VJKQAGXUGYVIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN7O2/c9-7-12-8(16(17)18)14-15(7)4-5-2-1-3-11-6(5)13-10/h1-3H,4,10H2,(H,11,13).
What are the key properties of [3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]hydrazine?
[3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]hydrazine has a molecular weight of 314.10 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-2-pyridinyl]hydrazine is sourced from PubChem (CID 103099247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).