3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine

C9H7N7O2 — CID 21455952

IUPAC3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc2cccnn12
InChIInChI=1S/C9H7N7O2/c1-14-7(16(17)18)5-10-8(14)9-13-12-6-3-2-4-11-15(6)9/h2-5H,1H3
InChIKeyJKEVZASQQBRITH-UHFFFAOYSA-N
MW245.20 g/mol
LogP0.43
Rot. Bonds2

About 3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine

3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 21455952) has the molecular formula C9H7N7O2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID21455952
Molecular FormulaC9H7N7O2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1c([N+](=O)[O-])cnc1-c1nnc2cccnn12
InChIInChI=1S/C9H7N7O2/c1-14-7(16(17)18)5-10-8(14)9-13-12-6-3-2-4-11-15(6)9/h2-5H,1H3
InChIKeyJKEVZASQQBRITH-UHFFFAOYSA-N
XLogP0.43
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 21455952) is 3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine is Cn1c([N+](=O)[O-])cnc1-c1nnc2cccnn12.
What is the InChIKey of 3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is JKEVZASQQBRITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N7O2/c1-14-7(16(17)18)5-10-8(14)9-13-12-6-3-2-4-11-15(6)9/h2-5H,1H3.
What are the key properties of 3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 245.20 g/mol, XLogP of 0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-5-nitroimidazol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 21455952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).