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

C16H17N5OS — CID 125431125

IUPACN-phenyl-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
SMILESCC(C)c1nnc2ccc(SCC(=O)Nc3ccccc3)nn12
InChIInChI=1S/C16H17N5OS/c1-11(2)16-19-18-13-8-9-15(20-21(13)16)23-10-14(22)17-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,17,22)
InChIKeyLLACFYZWYFXHMQ-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.98
Rot. Bonds5

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

N-phenyl-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (PubChem CID 125431125) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is N-phenyl-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-phenyl-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
PubChem CID125431125
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC NameN-phenyl-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
SMILESCC(C)c1nnc2ccc(SCC(=O)Nc3ccccc3)nn12
InChIInChI=1S/C16H17N5OS/c1-11(2)16-19-18-13-8-9-15(20-21(13)16)23-10-14(22)17-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,17,22)
InChIKeyLLACFYZWYFXHMQ-UHFFFAOYSA-N
XLogP2.98
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetylphenyl)-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 125432598
N-(2,6-difluorophenyl)-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 122714930
N-(3-acetamidophenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 18554130
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 125433593
N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562812
2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7118034
N-(3-fluorophenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7118041
N-(4-acetylphenyl)-2-[(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190359
methyl 4-[[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate
CID 18554129
N-[2-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562817
2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43935506
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 16815052

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-phenyl-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide (CID 125431125) is N-phenyl-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-phenyl-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-phenyl-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is CC(C)c1nnc2ccc(SCC(=O)Nc3ccccc3)nn12.
What is the InChIKey of N-phenyl-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
The InChIKey is LLACFYZWYFXHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-11(2)16-19-18-13-8-9-15(20-21(13)16)23-10-14(22)17-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,17,22).
What are the key properties of N-phenyl-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide?
N-phenyl-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide has a molecular weight of 327.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 125431125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).