N-[3-(furan-2-yl)-3-phenylpropyl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide

C25H22N6O2S — CID 45185273

About N-[3-(furan-2-yl)-3-phenylpropyl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide

N-[3-(furan-2-yl)-3-phenylpropyl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (PubChem CID 45185273) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is N-[3-(furan-2-yl)-3-phenylpropyl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[3-(furan-2-yl)-3-phenylpropyl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
• PubChem CID: 45185273
• Molecular Formula: C25H22N6O2S
• Molecular Weight: 470.56 g/mol
• Exact Mass: 470.15
• IUPAC Name: N-[3-(furan-2-yl)-3-phenylpropyl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)NCCC(c1ccccc1)c1ccco1
• InChI: InChI=1S/C25H22N6O2S/c32-23(27-14-12-20(21-9-5-15-33-21)18-6-2-1-3-7-18)17-34-24-11-10-22-28-29-25(31(22)30-24)19-8-4-13-26-16-19/h1-11,13,15-16,20H,12,14,17H2,(H,27,32)
• InChIKey: VSICKRBCMKSNLP-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 98.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.56
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-yl)-3-phenylpropyl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?

The IUPAC name of N-[3-(furan-2-yl)-3-phenylpropyl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (CID 45185273) is N-[3-(furan-2-yl)-3-phenylpropyl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[3-(furan-2-yl)-3-phenylpropyl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?

The canonical SMILES for N-[3-(furan-2-yl)-3-phenylpropyl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)NCCC(c1ccccc1)c1ccco1.

What is the InChIKey of N-[3-(furan-2-yl)-3-phenylpropyl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?

The InChIKey is VSICKRBCMKSNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c32-23(27-14-12-20(21-9-5-15-33-21)18-6-2-1-3-7-18)17-34-24-11-10-22-28-29-25(31(22)30-24)19-8-4-13-26-16-19/h1-11,13,15-16,20H,12,14,17H2,(H,27,32).

What are the key properties of N-[3-(furan-2-yl)-3-phenylpropyl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?

N-[3-(furan-2-yl)-3-phenylpropyl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide has a molecular weight of 470.56 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(furan-2-yl)-3-phenylpropyl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 45185273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).