2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-nitrophenyl)ethanone

C15H11N5O3S — CID 121031351

IUPAC2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-nitrophenyl)ethanone
SMILESO=C(CSc1ccc(-n2ccnc2)nn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N5O3S/c21-13(11-1-3-12(4-2-11)20(22)23)9-24-15-6-5-14(17-18-15)19-8-7-16-10-19/h1-8,10H,9H2
InChIKeyPWKFUHMVTZSVBC-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.55
Rot. Bonds6

About 2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-nitrophenyl)ethanone

2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-nitrophenyl)ethanone (PubChem CID 121031351) has the molecular formula C15H11N5O3S and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-nitrophenyl)ethanone
PubChem CID121031351
Molecular FormulaC15H11N5O3S
Molecular Weight341.35 g/mol
Exact Mass341.06
IUPAC Name2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-nitrophenyl)ethanone
SMILESO=C(CSc1ccc(-n2ccnc2)nn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N5O3S/c21-13(11-1-3-12(4-2-11)20(22)23)9-24-15-6-5-14(17-18-15)19-8-7-16-10-19/h1-8,10H,9H2
InChIKeyPWKFUHMVTZSVBC-UHFFFAOYSA-N
XLogP2.55
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
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-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-methylphenyl)ethanone
CID 121031343
2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-methoxyphenyl)ethanone
CID 121031340
1-(4-fluorophenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
CID 8699383
1-(4-nitrophenyl)-2-[6-(4-pyrazol-1-ylphenyl)pyridazin-3-yl]sulfanylethanone
CID 16822560
1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
CID 8699377
2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone
CID 7222632
2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 28563473
2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 56724875
2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 1408775
[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 90539348
3-[(4-bromophenyl)methylsulfanyl]-6-imidazol-1-ylpyridazine
CID 56724884
2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 39919356

Frequently Asked Questions

What is the IUPAC name of 2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-nitrophenyl)ethanone (CID 121031351) is 2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-nitrophenyl)ethanone is O=C(CSc1ccc(-n2ccnc2)nn1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
The InChIKey is PWKFUHMVTZSVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O3S/c21-13(11-1-3-12(4-2-11)20(22)23)9-24-15-6-5-14(17-18-15)19-8-7-16-10-19/h1-8,10H,9H2.
What are the key properties of 2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-nitrophenyl)ethanone has a molecular weight of 341.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-imidazol-1-ylpyridazin-3-yl)sulfanyl-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 121031351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).