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

C21H18ClN5O2S — CID 50785394

IUPACN-(2-chloro-4-methylphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
SMILESCc1ccc(Sc2ccc3nn(CC(=O)Nc4ccc(C)cc4Cl)c(=O)n3n2)cc1
InChIInChI=1S/C21H18ClN5O2S/c1-13-3-6-15(7-4-13)30-20-10-9-18-24-26(21(29)27(18)25-20)12-19(28)23-17-8-5-14(2)11-16(17)22/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyFPOAIORIUZYULY-UHFFFAOYSA-N
MW439.93 g/mol
LogP3.95
Rot. Bonds5

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

N-(2-chloro-4-methylphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide (PubChem CID 50785394) has the molecular formula C21H18ClN5O2S and a molecular weight of 439.93 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
PubChem CID50785394
Molecular FormulaC21H18ClN5O2S
Molecular Weight439.93 g/mol
Exact Mass439.09
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
SMILESCc1ccc(Sc2ccc3nn(CC(=O)Nc4ccc(C)cc4Cl)c(=O)n3n2)cc1
InChIInChI=1S/C21H18ClN5O2S/c1-13-3-6-15(7-4-13)30-20-10-9-18-24-26(21(29)27(18)25-20)12-19(28)23-17-8-5-14(2)11-16(17)22/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyFPOAIORIUZYULY-UHFFFAOYSA-N
XLogP3.95
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
CID 50785352
N-(4-ethoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
CID 50785431
N-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 50785524
N-(2-chloro-4-methylphenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 51363572
N-(2-chloro-4-methylphenyl)-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 23609008
2-(2-aminoethylsulfanyl)-N-(2-chloro-4-methylphenyl)acetamide
CID 43249692
2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 50785366
1-[3-(2-chloro-4-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53065987
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521587
ethyl 2-[[2-[6-(4-chlorophenyl)-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetyl]amino]benzoate
CID 50843749
2-(5-tert-butyltetrazol-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
CID 51089388
N-(2,3-dihydro-1H-inden-5-yl)-2-[6-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
CID 50785422

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide (CID 50785394) is N-(2-chloro-4-methylphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide is Cc1ccc(Sc2ccc3nn(CC(=O)Nc4ccc(C)cc4Cl)c(=O)n3n2)cc1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide?
The InChIKey is FPOAIORIUZYULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2S/c1-13-3-6-15(7-4-13)30-20-10-9-18-24-26(21(29)27(18)25-20)12-19(28)23-17-8-5-14(2)11-16(17)22/h3-11H,12H2,1-2H3,(H,23,28).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide?
N-(2-chloro-4-methylphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide has a molecular weight of 439.93 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide is sourced from PubChem (CID 50785394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).