N-benzyl-2-(6-tert-butylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

C18H21N5O2S — CID 50785436

IUPACN-benzyl-2-(6-tert-butylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
SMILESCC(C)(C)Sc1ccc2nn(CC(=O)NCc3ccccc3)c(=O)n2n1
InChIInChI=1S/C18H21N5O2S/c1-18(2,3)26-16-10-9-14-20-22(17(25)23(14)21-16)12-15(24)19-11-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,19,24)
InChIKeySGJCKUGCTBIBTO-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.10
Rot. Bonds5

About N-benzyl-2-(6-tert-butylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

N-benzyl-2-(6-tert-butylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (PubChem CID 50785436) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is N-benzyl-2-(6-tert-butylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(6-tert-butylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
PubChem CID50785436
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC NameN-benzyl-2-(6-tert-butylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
SMILESCC(C)(C)Sc1ccc2nn(CC(=O)NCc3ccccc3)c(=O)n2n1
InChIInChI=1S/C18H21N5O2S/c1-18(2,3)26-16-10-9-14-20-22(17(25)23(14)21-16)12-15(24)19-11-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,19,24)
InChIKeySGJCKUGCTBIBTO-UHFFFAOYSA-N
XLogP2.10
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 50785316
2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 50785445
N-benzyl-3-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128434
N-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7118156
N-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 50785524
2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 50785366
N-benzyl-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7666195
N-[(4-ethylphenyl)methyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 5053346
N-tert-butyl-2-(6-tert-butylsulfonyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 53043509
2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 53156630
N-benzyl-2-(6-oxo-3-thiomorpholin-4-ylpyridazin-1-yl)acetamide
CID 53368198
N-benzyl-2-(4-methoxy-6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 71830901

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(6-tert-butylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The IUPAC name of N-benzyl-2-(6-tert-butylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (CID 50785436) is N-benzyl-2-(6-tert-butylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(6-tert-butylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The canonical SMILES for N-benzyl-2-(6-tert-butylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is CC(C)(C)Sc1ccc2nn(CC(=O)NCc3ccccc3)c(=O)n2n1.
What is the InChIKey of N-benzyl-2-(6-tert-butylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The InChIKey is SGJCKUGCTBIBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-18(2,3)26-16-10-9-14-20-22(17(25)23(14)21-16)12-15(24)19-11-13-7-5-4-6-8-13/h4-10H,11-12H2,1-3H3,(H,19,24).
What are the key properties of N-benzyl-2-(6-tert-butylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
N-benzyl-2-(6-tert-butylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide has a molecular weight of 371.47 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(6-tert-butylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is sourced from PubChem (CID 50785436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).