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

C19H13F2N5OS — CID 7118041

IUPACN-(3-fluorophenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESO=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)Nc1cccc(F)c1
InChIInChI=1S/C19H13F2N5OS/c20-13-4-1-3-12(9-13)19-24-23-16-7-8-18(25-26(16)19)28-11-17(27)22-15-6-2-5-14(21)10-15/h1-10H,11H2,(H,22,27)
InChIKeyIYOMGLFJRXTWEG-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.80
Rot. Bonds5

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

N-(3-fluorophenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (PubChem CID 7118041) has the molecular formula C19H13F2N5OS and a molecular weight of 397.41 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
PubChem CID7118041
Molecular FormulaC19H13F2N5OS
Molecular Weight397.41 g/mol
Exact Mass397.08
IUPAC NameN-(3-fluorophenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESO=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)Nc1cccc(F)c1
InChIInChI=1S/C19H13F2N5OS/c20-13-4-1-3-12(9-13)19-24-23-16-7-8-18(25-26(16)19)28-11-17(27)22-15-6-2-5-14(21)10-15/h1-10H,11H2,(H,22,27)
InChIKeyIYOMGLFJRXTWEG-UHFFFAOYSA-N
XLogP3.80
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7118034
N-(3,5-dimethylphenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7118038
2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 43935499
N-(3-acetamidophenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 18554130
2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43935506
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43935472
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16815075
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 16815052
N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16815118
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 12006015
N-(3-methoxyphenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190352
N-(3,4-dimethoxyphenyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 16825459

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (CID 7118041) is N-(3-fluorophenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The InChIKey is IYOMGLFJRXTWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N5OS/c20-13-4-1-3-12(9-13)19-24-23-16-7-8-18(25-26(16)19)28-11-17(27)22-15-6-2-5-14(21)10-15/h1-10H,11H2,(H,22,27).
What are the key properties of N-(3-fluorophenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
N-(3-fluorophenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide has a molecular weight of 397.41 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 7118041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).