5-(dithiolan-3-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]pentanamide

C18H21N5OS3 — CID 121180643

IUPAC5-(dithiolan-3-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCc1nnc2ccc(-c3cccs3)nn12
InChIInChI=1S/C18H21N5OS3/c24-18(6-2-1-4-13-9-11-26-27-13)19-12-17-21-20-16-8-7-14(22-23(16)17)15-5-3-10-25-15/h3,5,7-8,10,13H,1-2,4,6,9,11-12H2,(H,19,24)
InChIKeyKJHWCDJSVARBEZ-UHFFFAOYSA-N
MW419.60 g/mol
LogP4.18
Rot. Bonds8

About 5-(dithiolan-3-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]pentanamide

5-(dithiolan-3-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]pentanamide (PubChem CID 121180643) has the molecular formula C18H21N5OS3 and a molecular weight of 419.60 g/mol. Its IUPAC name is 5-(dithiolan-3-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]pentanamide.

Molecular Properties

Compound Name5-(dithiolan-3-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]pentanamide
PubChem CID121180643
Molecular FormulaC18H21N5OS3
Molecular Weight419.60 g/mol
Exact Mass419.09
IUPAC Name5-(dithiolan-3-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]pentanamide
SMILESO=C(CCCCC1CCSS1)NCc1nnc2ccc(-c3cccs3)nn12
InChIInChI=1S/C18H21N5OS3/c24-18(6-2-1-4-13-9-11-26-27-13)19-12-17-21-20-16-8-7-14(22-23(16)17)15-5-3-10-25-15/h3,5,7-8,10,13H,1-2,4,6,9,11-12H2,(H,19,24)
InChIKeyKJHWCDJSVARBEZ-UHFFFAOYSA-N
XLogP4.18
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dithiolan-3-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]pentanamide?
The IUPAC name of 5-(dithiolan-3-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]pentanamide (CID 121180643) is 5-(dithiolan-3-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]pentanamide.
What is the SMILES notation for 5-(dithiolan-3-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]pentanamide?
The canonical SMILES for 5-(dithiolan-3-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]pentanamide is O=C(CCCCC1CCSS1)NCc1nnc2ccc(-c3cccs3)nn12.
What is the InChIKey of 5-(dithiolan-3-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]pentanamide?
The InChIKey is KJHWCDJSVARBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS3/c24-18(6-2-1-4-13-9-11-26-27-13)19-12-17-21-20-16-8-7-14(22-23(16)17)15-5-3-10-25-15/h3,5,7-8,10,13H,1-2,4,6,9,11-12H2,(H,19,24).
What are the key properties of 5-(dithiolan-3-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]pentanamide?
5-(dithiolan-3-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]pentanamide has a molecular weight of 419.60 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dithiolan-3-yl)-N-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]pentanamide is sourced from PubChem (CID 121180643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).