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

C21H18ClN5O3S — CID 50785352

IUPACN-(3-chloro-4-methoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2nc3ccc(Sc4ccc(C)cc4)nn3c2=O)cc1Cl
InChIInChI=1S/C21H18ClN5O3S/c1-13-3-6-15(7-4-13)31-20-10-9-18-24-26(21(29)27(18)25-20)12-19(28)23-14-5-8-17(30-2)16(22)11-14/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyHPCPPYDRHLXWCU-UHFFFAOYSA-N
MW455.93 g/mol
LogP3.65
Rot. Bonds6

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

N-(3-chloro-4-methoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide (PubChem CID 50785352) has the molecular formula C21H18ClN5O3S and a molecular weight of 455.93 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
PubChem CID50785352
Molecular FormulaC21H18ClN5O3S
Molecular Weight455.93 g/mol
Exact Mass455.08
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2nc3ccc(Sc4ccc(C)cc4)nn3c2=O)cc1Cl
InChIInChI=1S/C21H18ClN5O3S/c1-13-3-6-15(7-4-13)31-20-10-9-18-24-26(21(29)27(18)25-20)12-19(28)23-14-5-8-17(30-2)16(22)11-14/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyHPCPPYDRHLXWCU-UHFFFAOYSA-N
XLogP3.65
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-(3-chloro-4-methoxyphenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 50785368
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-(3-ethylphenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 50785563
N-(3-chloro-4-methoxyphenyl)-2-[10-(4-methylphenyl)-5-oxo-12-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,10-tetraen-4-yl]acetamide
CID 50826408
2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 50785366
N-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 4571026
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
N-(3-fluoro-4-methoxyphenyl)-2-[7-methyl-5-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
CID 53201275
N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316669
N-(3-chloro-4-methoxyphenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805380

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide?
The IUPAC name of 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) is N-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide is COc1ccc(NC(=O)Cn2nc3ccc(Sc4ccc(C)cc4)nn3c2=O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide?
The InChIKey is HPCPPYDRHLXWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3S/c1-13-3-6-15(7-4-13)31-20-10-9-18-24-26(21(29)27(18)25-20)12-19(28)23-14-5-8-17(30-2)16(22)11-14/h3-11H,12H2,1-2H3,(H,23,28).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide has a molecular weight of 455.93 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide is sourced from PubChem (CID 50785352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).