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

C18H14ClN5OS2 — CID 43935566

IUPACN-[(2-chlorophenyl)methyl]-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1ccc2nnc(-c3cccs3)n2n1)NCc1ccccc1Cl
InChIInChI=1S/C18H14ClN5OS2/c19-13-5-2-1-4-12(13)10-20-16(25)11-27-17-8-7-15-21-22-18(24(15)23-17)14-6-3-9-26-14/h1-9H,10-11H2,(H,20,25)
InChIKeyUECWYIVISPMSAL-UHFFFAOYSA-N
MW415.93 g/mol
LogP3.91
Rot. Bonds6

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

N-[(2-chlorophenyl)methyl]-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (PubChem CID 43935566) has the molecular formula C18H14ClN5OS2 and a molecular weight of 415.93 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
PubChem CID43935566
Molecular FormulaC18H14ClN5OS2
Molecular Weight415.93 g/mol
Exact Mass415.03
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
SMILESO=C(CSc1ccc2nnc(-c3cccs3)n2n1)NCc1ccccc1Cl
InChIInChI=1S/C18H14ClN5OS2/c19-13-5-2-1-4-12(13)10-20-16(25)11-27-17-8-7-15-21-22-18(24(15)23-17)14-6-3-9-26-14/h1-9H,10-11H2,(H,20,25)
InChIKeyUECWYIVISPMSAL-UHFFFAOYSA-N
XLogP3.91
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (CID 43935566) is N-[(2-chlorophenyl)methyl]-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is O=C(CSc1ccc2nnc(-c3cccs3)n2n1)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The InChIKey is UECWYIVISPMSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5OS2/c19-13-5-2-1-4-12(13)10-20-16(25)11-27-17-8-7-15-21-22-18(24(15)23-17)14-6-3-9-26-14/h1-9H,10-11H2,(H,20,25).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
N-[(2-chlorophenyl)methyl]-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide has a molecular weight of 415.93 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 43935566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).