1-(4-nitrophenyl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone

C18H12N6O3S — CID 7532077

IUPAC1-(4-nitrophenyl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc2ccc(-c3cccnc3)nn12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12N6O3S/c25-16(12-3-5-14(6-4-12)24(26)27)11-28-18-21-20-17-8-7-15(22-23(17)18)13-2-1-9-19-10-13/h1-10H,11H2
InChIKeyCHKFTUPBIQQCCM-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.07
Rot. Bonds6

About 1-(4-nitrophenyl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone

1-(4-nitrophenyl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone (PubChem CID 7532077) has the molecular formula C18H12N6O3S and a molecular weight of 392.40 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
PubChem CID7532077
Molecular FormulaC18H12N6O3S
Molecular Weight392.40 g/mol
Exact Mass392.07
IUPAC Name1-(4-nitrophenyl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc2ccc(-c3cccnc3)nn12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12N6O3S/c25-16(12-3-5-14(6-4-12)24(26)27)11-28-18-21-20-17-8-7-15(22-23(17)18)13-2-1-9-19-10-13/h1-10H,11H2
InChIKeyCHKFTUPBIQQCCM-UHFFFAOYSA-N
XLogP3.07
TPSA116.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(4-nitrophenyl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone (CID 7532077) is 1-(4-nitrophenyl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(4-nitrophenyl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(4-nitrophenyl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone is O=C(CSc1nnc2ccc(-c3cccnc3)nn12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone?
The InChIKey is CHKFTUPBIQQCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6O3S/c25-16(12-3-5-14(6-4-12)24(26)27)11-28-18-21-20-17-8-7-15(22-23(17)18)13-2-1-9-19-10-13/h1-10H,11H2.
What are the key properties of 1-(4-nitrophenyl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone?
1-(4-nitrophenyl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone has a molecular weight of 392.40 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7532077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).