N-(2-phenylethyl)-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide

C19H17N5OS2 — CID 7531877

IUPACN-(2-phenylethyl)-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc2ccc(-c3cccs3)nn12)NCCc1ccccc1
InChIInChI=1S/C19H17N5OS2/c25-18(20-11-10-14-5-2-1-3-6-14)13-27-19-22-21-17-9-8-15(23-24(17)19)16-7-4-12-26-16/h1-9,12H,10-11,13H2,(H,20,25)
InChIKeySTMXDABWFXMNRM-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.30
Rot. Bonds7

About N-(2-phenylethyl)-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide

N-(2-phenylethyl)-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide (PubChem CID 7531877) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
PubChem CID7531877
Molecular FormulaC19H17N5OS2
Molecular Weight395.51 g/mol
Exact Mass395.09
IUPAC NameN-(2-phenylethyl)-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc2ccc(-c3cccs3)nn12)NCCc1ccccc1
InChIInChI=1S/C19H17N5OS2/c25-18(20-11-10-14-5-2-1-3-6-14)13-27-19-22-21-17-9-8-15(23-24(17)19)16-7-4-12-26-16/h1-9,12H,10-11,13H2,(H,20,25)
InChIKeySTMXDABWFXMNRM-UHFFFAOYSA-N
XLogP3.30
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-phenylethyl)-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide (CID 7531877) is N-(2-phenylethyl)-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-phenylethyl)-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-phenylethyl)-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide is O=C(CSc1nnc2ccc(-c3cccs3)nn12)NCCc1ccccc1.
What is the InChIKey of N-(2-phenylethyl)-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?
The InChIKey is STMXDABWFXMNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5OS2/c25-18(20-11-10-14-5-2-1-3-6-14)13-27-19-22-21-17-9-8-15(23-24(17)19)16-7-4-12-26-16/h1-9,12H,10-11,13H2,(H,20,25).
What are the key properties of N-(2-phenylethyl)-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide?
N-(2-phenylethyl)-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide has a molecular weight of 395.51 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 7531877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).