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

C21H20N6O3S — CID 16800544

IUPACN-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESO=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)NCc1ccco1
InChIInChI=1S/C21H20N6O3S/c28-19(23-13-16-7-4-12-30-16)14-31-20-9-8-17-24-25-18(27(17)26-20)10-11-22-21(29)15-5-2-1-3-6-15/h1-9,12H,10-11,13-14H2,(H,22,29)(H,23,28)
InChIKeyXWRLYVRKTMNWDP-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.10
Rot. Bonds9

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

N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 16800544) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
PubChem CID16800544
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC NameN-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESO=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)NCc1ccco1
InChIInChI=1S/C21H20N6O3S/c28-19(23-13-16-7-4-12-30-16)14-31-20-9-8-17-24-25-18(27(17)26-20)10-11-22-21(29)15-5-2-1-3-6-15/h1-9,12H,10-11,13-14H2,(H,22,29)(H,23,28)
InChIKeyXWRLYVRKTMNWDP-UHFFFAOYSA-N
XLogP2.10
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.10
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-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 16800544) is N-[2-[6-[2-(furan-2-ylmethylamino)-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-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is O=C(CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1)NCc1ccco1.
What is the InChIKey of N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The InChIKey is XWRLYVRKTMNWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c28-19(23-13-16-7-4-12-30-16)14-31-20-9-8-17-24-25-18(27(17)26-20)10-11-22-21(29)15-5-2-1-3-6-15/h1-9,12H,10-11,13-14H2,(H,22,29)(H,23,28).
What are the key properties of N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
N-[2-[6-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 436.50 g/mol, XLogP of 2.10, 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-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 16800544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).