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

C23H14ClN7O3 — CID 16873282

IUPAC5-chloro-2-nitro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H14ClN7O3/c24-16-4-6-20(31(33)34)18(13-16)23(32)26-17-3-1-2-15(12-17)19-5-7-21-27-28-22(30(21)29-19)14-8-10-25-11-9-14/h1-13H,(H,26,32)
InChIKeyFZYHPABDPTZIJK-UHFFFAOYSA-N
MW471.86 g/mol
LogP4.67
Rot. Bonds5

About 5-chloro-2-nitro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide

5-chloro-2-nitro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (PubChem CID 16873282) has the molecular formula C23H14ClN7O3 and a molecular weight of 471.86 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-nitro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
PubChem CID16873282
Molecular FormulaC23H14ClN7O3
Molecular Weight471.86 g/mol
Exact Mass471.08
IUPAC Name5-chloro-2-nitro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESO=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C23H14ClN7O3/c24-16-4-6-20(31(33)34)18(13-16)23(32)26-17-3-1-2-15(12-17)19-5-7-21-27-28-22(30(21)29-19)14-8-10-25-11-9-14/h1-13H,(H,26,32)
InChIKeyFZYHPABDPTZIJK-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

2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873265
2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyridine-3-carboxamide
CID 16873284
2-chloro-4-fluoro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 121036443
2-methylsulfanyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 121036442
4-chloro-3-nitro-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873229
4-bromo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873318
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-nitro-N-[3-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 121036502
N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 16821306
6-oxo-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyran-3-carboxamide
CID 121036477
2-methoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 7532694
3-methyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide
CID 7532699

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The IUPAC name of 5-chloro-2-nitro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (CID 16873282) is 5-chloro-2-nitro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.
What is the SMILES notation for 5-chloro-2-nitro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The canonical SMILES for 5-chloro-2-nitro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-nitro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The InChIKey is FZYHPABDPTZIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN7O3/c24-16-4-6-20(31(33)34)18(13-16)23(32)26-17-3-1-2-15(12-17)19-5-7-21-27-28-22(30(21)29-19)14-8-10-25-11-9-14/h1-13H,(H,26,32).
What are the key properties of 5-chloro-2-nitro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
5-chloro-2-nitro-N-[3-(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 5-chloro-2-nitro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is sourced from PubChem (CID 16873282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).