2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-piperidin-1-ylethanone

C18H19N5OS — CID 3243543

IUPAC2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1ccc2nnc(-c3ccccc3)n2n1)N1CCCCC1
InChIInChI=1S/C18H19N5OS/c24-17(22-11-5-2-6-12-22)13-25-16-10-9-15-19-20-18(23(15)21-16)14-7-3-1-4-8-14/h1,3-4,7-10H,2,5-6,11-13H2
InChIKeyKVQQDVGGMIMKJP-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.90
Rot. Bonds4

About 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-piperidin-1-ylethanone

2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 3243543) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-piperidin-1-ylethanone
PubChem CID3243543
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1ccc2nnc(-c3ccccc3)n2n1)N1CCCCC1
InChIInChI=1S/C18H19N5OS/c24-17(22-11-5-2-6-12-22)13-25-16-10-9-15-19-20-18(23(15)21-16)14-7-3-1-4-8-14/h1,3-4,7-10H,2,5-6,11-13H2
InChIKeyKVQQDVGGMIMKJP-UHFFFAOYSA-N
XLogP2.90
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 3243543) is 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-piperidin-1-ylethanone is O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)N1CCCCC1.
What is the InChIKey of 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is KVQQDVGGMIMKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c24-17(22-11-5-2-6-12-22)13-25-16-10-9-15-19-20-18(23(15)21-16)14-7-3-1-4-8-14/h1,3-4,7-10H,2,5-6,11-13H2.
What are the key properties of 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-piperidin-1-ylethanone?
2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 353.45 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 3243543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).