3-(benzotriazol-1-yl)pyridazine-4-carboximidamide

C11H9N7 — CID 80513597

IUPAC3-(benzotriazol-1-yl)pyridazine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnnc1-n1nnc2ccccc21
InChIInChI=1S/C11H9N7/c12-10(13)7-5-6-14-16-11(7)18-9-4-2-1-3-8(9)15-17-18/h1-6H,(H3,12,13)
InChIKeyOJSXBXAZAVPMTC-UHFFFAOYSA-N
MW239.24 g/mol
LogP0.49
Rot. Bonds2

About 3-(benzotriazol-1-yl)pyridazine-4-carboximidamide

3-(benzotriazol-1-yl)pyridazine-4-carboximidamide (PubChem CID 80513597) has the molecular formula C11H9N7 and a molecular weight of 239.24 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)pyridazine-4-carboximidamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)pyridazine-4-carboximidamide
PubChem CID80513597
Molecular FormulaC11H9N7
Molecular Weight239.24 g/mol
Exact Mass239.09
IUPAC Name3-(benzotriazol-1-yl)pyridazine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnnc1-n1nnc2ccccc21
InChIInChI=1S/C11H9N7/c12-10(13)7-5-6-14-16-11(7)18-9-4-2-1-3-8(9)15-17-18/h1-6H,(H3,12,13)
InChIKeyOJSXBXAZAVPMTC-UHFFFAOYSA-N
XLogP0.49
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)pyridazine-4-carboximidamide?
The IUPAC name of 3-(benzotriazol-1-yl)pyridazine-4-carboximidamide (CID 80513597) is 3-(benzotriazol-1-yl)pyridazine-4-carboximidamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)pyridazine-4-carboximidamide?
The canonical SMILES for 3-(benzotriazol-1-yl)pyridazine-4-carboximidamide is [H]/N=C(\N)c1ccnnc1-n1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-yl)pyridazine-4-carboximidamide?
The InChIKey is OJSXBXAZAVPMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N7/c12-10(13)7-5-6-14-16-11(7)18-9-4-2-1-3-8(9)15-17-18/h1-6H,(H3,12,13).
What are the key properties of 3-(benzotriazol-1-yl)pyridazine-4-carboximidamide?
3-(benzotriazol-1-yl)pyridazine-4-carboximidamide has a molecular weight of 239.24 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)pyridazine-4-carboximidamide is sourced from PubChem (CID 80513597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).