N-(4-bromophenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

C19H20BrN5O2S — CID 50785332

IUPACN-(4-bromophenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
SMILESO=C(Cn1nc2ccc(SC3CCCCC3)nn2c1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H20BrN5O2S/c20-13-6-8-14(9-7-13)21-17(26)12-24-19(27)25-16(22-24)10-11-18(23-25)28-15-4-2-1-3-5-15/h6-11,15H,1-5,12H2,(H,21,26)
InChIKeyAFAIDNXSNLXSCQ-UHFFFAOYSA-N
MW462.37 g/mol
LogP3.72
Rot. Bonds5

About N-(4-bromophenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

N-(4-bromophenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (PubChem CID 50785332) has the molecular formula C19H20BrN5O2S and a molecular weight of 462.37 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
PubChem CID50785332
Molecular FormulaC19H20BrN5O2S
Molecular Weight462.37 g/mol
Exact Mass461.05
IUPAC NameN-(4-bromophenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
SMILESO=C(Cn1nc2ccc(SC3CCCCC3)nn2c1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H20BrN5O2S/c20-13-6-8-14(9-7-13)21-17(26)12-24-19(27)25-16(22-24)10-11-18(23-25)28-15-4-2-1-3-5-15/h6-11,15H,1-5,12H2,(H,21,26)
InChIKeyAFAIDNXSNLXSCQ-UHFFFAOYSA-N
XLogP3.72
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 50785368
methyl 4-[[2-(6-cyclohexylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetyl]amino]benzoate
CID 46507773
N-(4-ethoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
CID 50785431
2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 50743512
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-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 50785524
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-(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-(4-bromophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 2655150
2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 53073457
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(4-methylphenyl)acetamide
CID 122278467
N-(4-bromophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16516706

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The IUPAC name of N-(4-bromophenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (CID 50785332) is N-(4-bromophenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is O=C(Cn1nc2ccc(SC3CCCCC3)nn2c1=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The InChIKey is AFAIDNXSNLXSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O2S/c20-13-6-8-14(9-7-13)21-17(26)12-24-19(27)25-16(22-24)10-11-18(23-25)28-15-4-2-1-3-5-15/h6-11,15H,1-5,12H2,(H,21,26).
What are the key properties of N-(4-bromophenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
N-(4-bromophenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide has a molecular weight of 462.37 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is sourced from PubChem (CID 50785332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).