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

C23H14ClN7O3 — CID 16873229

IUPAC4-chloro-3-nitro-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2ccc3nnc(-c4ccncc4)n3n2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H14ClN7O3/c24-18-6-3-16(13-20(18)31(33)34)23(32)26-17-4-1-14(2-5-17)19-7-8-21-27-28-22(30(21)29-19)15-9-11-25-12-10-15/h1-13H,(H,26,32)
InChIKeyBXQMMMSGIRZLPS-UHFFFAOYSA-N
MW471.86 g/mol
LogP4.67
Rot. Bonds5

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

4-chloro-3-nitro-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (PubChem CID 16873229) has the molecular formula C23H14ClN7O3 and a molecular weight of 471.86 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
PubChem CID16873229
Molecular FormulaC23H14ClN7O3
Molecular Weight471.86 g/mol
Exact Mass471.08
IUPAC Name4-chloro-3-nitro-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2ccc3nnc(-c4ccncc4)n3n2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C23H14ClN7O3/c24-18-6-3-16(13-20(18)31(33)34)23(32)26-17-4-1-14(2-5-17)19-7-8-21-27-28-22(30(21)29-19)15-9-11-25-12-10-15/h1-13H,(H,26,32)
InChIKeyBXQMMMSGIRZLPS-UHFFFAOYSA-N
XLogP4.67
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.86
LogP ≤ 54.67
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-methyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-nitrobenzamide
CID 7532387
4-nitro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 121036912
4-chloro-3-nitro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 1366188
5-chloro-2-nitro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873282
2-(4-chloro-3-nitrobenzoyl)-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 43971593
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
1-methyl-6-oxo-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyridazine-3-carboxamide
CID 121036873
2-chloro-5-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16872961
3,4-dichloro-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 16821339
2,2-diphenyl-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 16873184
4-nitro-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 121036502
4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873318

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-nitro-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (CID 16873229) is 4-chloro-3-nitro-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is O=C(Nc1ccc(-c2ccc3nnc(-c4ccncc4)n3n2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The InChIKey is BXQMMMSGIRZLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN7O3/c24-18-6-3-16(13-20(18)31(33)34)23(32)26-17-4-1-14(2-5-17)19-7-8-21-27-28-22(30(21)29-19)15-9-11-25-12-10-15/h1-13H,(H,26,32).
What are the key properties of 4-chloro-3-nitro-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
4-chloro-3-nitro-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide has a molecular weight of 471.86 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is sourced from PubChem (CID 16873229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).