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

C18H12F3N5OS2 — CID 18561022

IUPAC2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ccc2nnc(-c3cccs3)n2n1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3N5OS2/c19-18(20,21)11-4-1-2-5-12(11)22-15(27)10-29-16-8-7-14-23-24-17(26(14)25-16)13-6-3-9-28-13/h1-9H,10H2,(H,22,27)
InChIKeyKEMRVHCZQUTDJL-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.60
Rot. Bonds5

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

2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 18561022) has the molecular formula C18H12F3N5OS2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID18561022
Molecular FormulaC18H12F3N5OS2
Molecular Weight435.46 g/mol
Exact Mass435.04
IUPAC Name2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ccc2nnc(-c3cccs3)n2n1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3N5OS2/c19-18(20,21)11-4-1-2-5-12(11)22-15(27)10-29-16-8-7-14-23-24-17(26(14)25-16)13-6-3-9-28-13/h1-9H,10H2,(H,22,27)
InChIKeyKEMRVHCZQUTDJL-UHFFFAOYSA-N
XLogP4.60
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,5-dimethylphenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 43935554
N-[(2-chlorophenyl)methyl]-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 43935566
N-(4-acetylphenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190359
N-(4-nitrophenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 16801204
N-cyclopentyl-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190364
N-(3,4-dimethoxyphenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 43935558
N-(3-methoxyphenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190352
2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4274700
2-(2-thiophen-2-ylquinazolin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16507539
2-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3387678
2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 7190885
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 40982622

Frequently Asked Questions

What is the IUPAC name of 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 18561022) is 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CSc1ccc2nnc(-c3cccs3)n2n1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KEMRVHCZQUTDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5OS2/c19-18(20,21)11-4-1-2-5-12(11)22-15(27)10-29-16-8-7-14-23-24-17(26(14)25-16)13-6-3-9-28-13/h1-9H,10H2,(H,22,27).
What are the key properties of 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 435.46 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 18561022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).