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

C23H22N6O2S — CID 18562845

IUPACN-[2-[6-[2-(benzylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESO=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)NCc1ccccc1
InChIInChI=1S/C23H22N6O2S/c30-21(25-15-17-7-3-1-4-8-17)16-32-22-12-11-19-26-27-20(29(19)28-22)13-14-24-23(31)18-9-5-2-6-10-18/h1-12H,13-16H2,(H,24,31)(H,25,30)
InChIKeyVSQCKHIPGNEEBD-UHFFFAOYSA-N
MW446.54 g/mol
LogP2.51
Rot. Bonds9

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

N-[2-[6-[2-(benzylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 18562845) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[2-[6-[2-(benzylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[6-[2-(benzylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
PubChem CID18562845
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC NameN-[2-[6-[2-(benzylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESO=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)NCc1ccccc1
InChIInChI=1S/C23H22N6O2S/c30-21(25-15-17-7-3-1-4-8-17)16-32-22-12-11-19-26-27-20(29(19)28-22)13-14-24-23(31)18-9-5-2-6-10-18/h1-12H,13-16H2,(H,24,31)(H,25,30)
InChIKeyVSQCKHIPGNEEBD-UHFFFAOYSA-N
XLogP2.51
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-(benzylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of N-[2-[6-[2-(benzylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 18562845) is N-[2-[6-[2-(benzylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[2-[6-[2-(benzylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[6-[2-(benzylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)NCc1ccccc1.
What is the InChIKey of N-[2-[6-[2-(benzylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The InChIKey is VSQCKHIPGNEEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c30-21(25-15-17-7-3-1-4-8-17)16-32-22-12-11-19-26-27-20(29(19)28-22)13-14-24-23(31)18-9-5-2-6-10-18/h1-12H,13-16H2,(H,24,31)(H,25,30).
What are the key properties of N-[2-[6-[2-(benzylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
N-[2-[6-[2-(benzylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 446.54 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-(benzylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 18562845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).