4-nitro-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide

C23H15N7O3 — CID 121036502

IUPAC4-nitro-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15N7O3/c31-23(15-6-8-19(9-7-15)30(32)33)25-18-5-1-3-16(13-18)20-10-11-21-26-27-22(29(21)28-20)17-4-2-12-24-14-17/h1-14H,(H,25,31)
InChIKeyKRODISCJRDQJSV-UHFFFAOYSA-N
MW437.42 g/mol
LogP4.01
Rot. Bonds5

About 4-nitro-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide

4-nitro-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (PubChem CID 121036502) has the molecular formula C23H15N7O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is 4-nitro-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
PubChem CID121036502
Molecular FormulaC23H15N7O3
Molecular Weight437.42 g/mol
Exact Mass437.12
IUPAC Name4-nitro-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H15N7O3/c31-23(15-6-8-19(9-7-15)30(32)33)25-18-5-1-3-16(13-18)20-10-11-21-26-27-22(29(21)28-20)17-4-2-12-24-14-17/h1-14H,(H,25,31)
InChIKeyKRODISCJRDQJSV-UHFFFAOYSA-N
XLogP4.01
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
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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Related Compounds

4-nitro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 121036912
4-ethoxy-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873395
N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 121036530
4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873318
4-acetamido-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 121036941
N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 7532633
N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]naphthalene-2-carboxamide
CID 16873145
4-(dimethylamino)-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873163
5-chloro-2-nitro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873282
6-oxo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyran-3-carboxamide
CID 121036477
N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]methanesulfonamide
CID 7524262
N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 16821306

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The IUPAC name of 4-nitro-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (CID 121036502) is 4-nitro-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.
What is the SMILES notation for 4-nitro-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The canonical SMILES for 4-nitro-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is O=C(Nc1cccc(-c2ccc3nnc(-c4cccnc4)n3n2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The InChIKey is KRODISCJRDQJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N7O3/c31-23(15-6-8-19(9-7-15)30(32)33)25-18-5-1-3-16(13-18)20-10-11-21-26-27-22(29(21)28-20)17-4-2-12-24-14-17/h1-14H,(H,25,31).
What are the key properties of 4-nitro-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
4-nitro-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide has a molecular weight of 437.42 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is sourced from PubChem (CID 121036502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).