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

C22H14N6O3S — CID 16873014

IUPAC2-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2ccc3nnc(-c4cccs4)n3n2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H14N6O3S/c29-22(16-4-1-2-5-18(16)28(30)31)23-15-9-7-14(8-10-15)17-11-12-20-24-25-21(27(20)26-17)19-6-3-13-32-19/h1-13H,(H,23,29)
InChIKeyXOPRTWBPBNAOHF-UHFFFAOYSA-N
MW442.46 g/mol
LogP4.68
Rot. Bonds5

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

2-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (PubChem CID 16873014) has the molecular formula C22H14N6O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
PubChem CID16873014
Molecular FormulaC22H14N6O3S
Molecular Weight442.46 g/mol
Exact Mass442.08
IUPAC Name2-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2ccc3nnc(-c4cccs4)n3n2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H14N6O3S/c29-22(16-4-1-2-5-18(16)28(30)31)23-15-9-7-14(8-10-15)17-11-12-20-24-25-21(27(20)26-17)19-6-3-13-32-19/h1-13H,(H,23,29)
InChIKeyXOPRTWBPBNAOHF-UHFFFAOYSA-N
XLogP4.68
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 54.68
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-5-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16872961
2-chloro-4-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16872991
3-methoxy-1-methyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyrazole-4-carboxamide
CID 121037001
2-chloro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16872852
2-thiophen-2-yl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 16872955
2-ethyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide
CID 7532569
2-ethoxy-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 7532568
2-propyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pentanamide
CID 7532565
4-phenyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide
CID 16872951
3-cyclohexyl-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]propanamide
CID 16873005
N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]oxolane-2-carboxamide
CID 43971703
2-(3-methyl-6-oxopyridazin-1-yl)-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 121036965

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The IUPAC name of 2-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (CID 16873014) is 2-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.
What is the SMILES notation for 2-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The canonical SMILES for 2-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is O=C(Nc1ccc(-c2ccc3nnc(-c4cccs4)n3n2)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
The InChIKey is XOPRTWBPBNAOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N6O3S/c29-22(16-4-1-2-5-18(16)28(30)31)23-15-9-7-14(8-10-15)17-11-12-20-24-25-21(27(20)26-17)19-6-3-13-32-19/h1-13H,(H,23,29).
What are the key properties of 2-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide?
2-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide has a molecular weight of 442.46 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is sourced from PubChem (CID 16873014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).