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

C21H19N5OS — CID 7118156

IUPACN-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccccc4)nn23)cc1
InChIInChI=1S/C21H19N5OS/c1-15-7-9-17(10-8-15)21-24-23-18-11-12-20(25-26(18)21)28-14-19(27)22-13-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,22,27)
InChIKeyCXAMDFYRROUJKI-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.51
Rot. Bonds6

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

N-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (PubChem CID 7118156) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is N-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
PubChem CID7118156
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC NameN-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccccc4)nn23)cc1
InChIInChI=1S/C21H19N5OS/c1-15-7-9-17(10-8-15)21-24-23-18-11-12-20(25-26(18)21)28-14-19(27)22-13-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,22,27)
InChIKeyCXAMDFYRROUJKI-UHFFFAOYSA-N
XLogP3.51
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16815111
2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 18554183
N-(3-acetamidophenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 18554130
N-[(4-fluorophenyl)methyl]-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190507
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 7117900
N-benzyl-2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1307316
2-[6-(benzylamino)pyridazin-3-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 53073932
methyl 4-[[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate
CID 18554129
N-[[(2S)-oxolan-2-yl]methyl]-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7099267
ethyl 2-[[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]acetate
CID 7117984
2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43935506
N-(2,5-dimethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7117961

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (CID 7118156) is N-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is Cc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccccc4)nn23)cc1.
What is the InChIKey of N-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
The InChIKey is CXAMDFYRROUJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-15-7-9-17(10-8-15)21-24-23-18-11-12-20(25-26(18)21)28-14-19(27)22-13-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,22,27).
What are the key properties of N-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?
N-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide has a molecular weight of 389.48 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 7118156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).