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

C22H19ClN6OS — CID 42162493

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

1-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone (PubChem CID 42162493) has the molecular formula C22H19ClN6OS and a molecular weight of 450.96 g/mol. Its IUPAC name is 1-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
• PubChem CID: 42162493
• Molecular Formula: C22H19ClN6OS
• Molecular Weight: 450.96 g/mol
• Exact Mass: 450.10
• IUPAC Name: 1-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
• SMILES: O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)N1CC[C@@H](c2cccc(Cl)c2)C1
• InChI: InChI=1S/C22H19ClN6OS/c23-18-5-1-3-15(11-18)17-8-10-28(13-17)21(30)14-31-20-7-6-19-25-26-22(29(19)27-20)16-4-2-9-24-12-16/h1-7,9,11-12,17H,8,10,13-14H2/t17-/m1/s1
• InChIKey: YUHZOTGECMRCQD-QGZVFWFLSA-N
• XLogP: 3.95
• TPSA: 76.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.96
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?

The IUPAC name of 1-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone (CID 42162493) is 1-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone is O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)N1CC[C@@H](c2cccc(Cl)c2)C1.

What is the InChIKey of 1-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?

The InChIKey is YUHZOTGECMRCQD-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H19ClN6OS/c23-18-5-1-3-15(11-18)17-8-10-28(13-17)21(30)14-31-20-7-6-19-25-26-22(29(19)27-20)16-4-2-9-24-12-16/h1-7,9,11-12,17H,8,10,13-14H2/t17-/m1/s1.

What are the key properties of 1-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?

1-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone has a molecular weight of 450.96 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone is sourced from PubChem (CID 42162493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).