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

C18H20N6OS — CID 7190628

IUPAC1-(azepan-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
SMILESO=C(CSc1ccc2nnc(-c3cccnc3)n2n1)N1CCCCCC1
InChIInChI=1S/C18H20N6OS/c25-17(23-10-3-1-2-4-11-23)13-26-16-8-7-15-20-21-18(24(15)22-16)14-6-5-9-19-12-14/h5-9,12H,1-4,10-11,13H2
InChIKeyYJBNFXKSXTVXOL-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.68
Rot. Bonds4

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

1-(azepan-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone (PubChem CID 7190628) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
PubChem CID7190628
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Name1-(azepan-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
SMILESO=C(CSc1ccc2nnc(-c3cccnc3)n2n1)N1CCCCCC1
InChIInChI=1S/C18H20N6OS/c25-17(23-10-3-1-2-4-11-23)13-26-16-8-7-15-20-21-18(24(15)22-16)14-6-5-9-19-12-14/h5-9,12H,1-4,10-11,13H2
InChIKeyYJBNFXKSXTVXOL-UHFFFAOYSA-N
XLogP2.68
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone (CID 7190628) is 1-(azepan-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-(azepan-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(azepan-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)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
The InChIKey is YJBNFXKSXTVXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c25-17(23-10-3-1-2-4-11-23)13-26-16-8-7-15-20-21-18(24(15)22-16)14-6-5-9-19-12-14/h5-9,12H,1-4,10-11,13H2.
What are the key properties of 1-(azepan-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?
1-(azepan-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone has a molecular weight of 368.47 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone is sourced from PubChem (CID 7190628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).