N-[2-[6-(2-anilino-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide

C23H22N6O3S — CID 18562932

IUPACN-[2-[6-(2-anilino-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4)nn23)cc1
InChIInChI=1S/C23H22N6O3S/c1-32-18-9-7-16(8-10-18)23(31)24-14-13-20-27-26-19-11-12-22(28-29(19)20)33-15-21(30)25-17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H,24,31)(H,25,30)
InChIKeyVFSRZDFKIFTNHJ-UHFFFAOYSA-N
MW462.54 g/mol
LogP2.84
Rot. Bonds9

About N-[2-[6-(2-anilino-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide

N-[2-[6-(2-anilino-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide (PubChem CID 18562932) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is N-[2-[6-(2-anilino-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[6-(2-anilino-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
PubChem CID18562932
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC NameN-[2-[6-(2-anilino-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4)nn23)cc1
InChIInChI=1S/C23H22N6O3S/c1-32-18-9-7-16(8-10-18)23(31)24-14-13-20-27-26-19-11-12-22(28-29(19)20)33-15-21(30)25-17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H,24,31)(H,25,30)
InChIKeyVFSRZDFKIFTNHJ-UHFFFAOYSA-N
XLogP2.84
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(2-anilino-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[6-(2-anilino-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide (CID 18562932) is N-[2-[6-(2-anilino-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[6-(2-anilino-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[6-(2-anilino-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccccc4)nn23)cc1.
What is the InChIKey of N-[2-[6-(2-anilino-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
The InChIKey is VFSRZDFKIFTNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-32-18-9-7-16(8-10-18)23(31)24-14-13-20-27-26-19-11-12-22(28-29(19)20)33-15-21(30)25-17-5-3-2-4-6-17/h2-12H,13-15H2,1H3,(H,24,31)(H,25,30).
What are the key properties of N-[2-[6-(2-anilino-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide?
N-[2-[6-(2-anilino-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide has a molecular weight of 462.54 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(2-anilino-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 18562932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).