N-(4-nitrophenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide

C17H12N6O3S2 — CID 16801204

IUPACN-(4-nitrophenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1ccc2nnc(-c3cccs3)n2n1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N6O3S2/c24-15(18-11-3-5-12(6-4-11)23(25)26)10-28-16-8-7-14-19-20-17(22(14)21-16)13-2-1-9-27-13/h1-9H,10H2,(H,18,24)
InChIKeyJMLYMDANJXFAJV-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.49
Rot. Bonds6

About N-(4-nitrophenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide

N-(4-nitrophenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (PubChem CID 16801204) has the molecular formula C17H12N6O3S2 and a molecular weight of 412.46 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
PubChem CID16801204
Molecular FormulaC17H12N6O3S2
Molecular Weight412.46 g/mol
Exact Mass412.04
IUPAC NameN-(4-nitrophenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1ccc2nnc(-c3cccs3)n2n1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12N6O3S2/c24-15(18-11-3-5-12(6-4-11)23(25)26)10-28-16-8-7-14-19-20-17(22(14)21-16)13-2-1-9-27-13/h1-9H,10H2,(H,18,24)
InChIKeyJMLYMDANJXFAJV-UHFFFAOYSA-N
XLogP3.49
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-(4-acetylphenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190359
N-(4-nitrophenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 16801213
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 43935477
2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 43935499
N-(3,4-dimethoxyphenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 43935558
N-(3-methoxyphenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190352
N-(2,5-dimethylphenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 43935554
2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18561022
N-cyclopentyl-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190364
N-[(2-chlorophenyl)methyl]-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 43935566
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

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-nitrophenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (CID 16801204) is N-(4-nitrophenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-nitrophenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-nitrophenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is O=C(CSc1ccc2nnc(-c3cccs3)n2n1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The InChIKey is JMLYMDANJXFAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O3S2/c24-15(18-11-3-5-12(6-4-11)23(25)26)10-28-16-8-7-14-19-20-17(22(14)21-16)13-2-1-9-27-13/h1-9H,10H2,(H,18,24).
What are the key properties of N-(4-nitrophenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
N-(4-nitrophenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide has a molecular weight of 412.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 16801204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).