N-(4-methyl-1,3-thiazol-2-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide

C23H18N6OS2 — CID 40982068

IUPACN-(4-methyl-1,3-thiazol-2-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
SMILESCc1csc(NC(=O)CSc2nnc3ccc(-c4ccc(-c5ccccc5)cc4)nn23)n1
InChIInChI=1S/C23H18N6OS2/c1-15-13-31-22(24-15)25-21(30)14-32-23-27-26-20-12-11-19(28-29(20)23)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,24,25,30)
InChIKeyPYRMWABBLJNECO-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.95
Rot. Bonds6

About N-(4-methyl-1,3-thiazol-2-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide

N-(4-methyl-1,3-thiazol-2-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (PubChem CID 40982068) has the molecular formula C23H18N6OS2 and a molecular weight of 458.57 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
PubChem CID40982068
Molecular FormulaC23H18N6OS2
Molecular Weight458.57 g/mol
Exact Mass458.10
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
SMILESCc1csc(NC(=O)CSc2nnc3ccc(-c4ccc(-c5ccccc5)cc4)nn23)n1
InChIInChI=1S/C23H18N6OS2/c1-15-13-31-22(24-15)25-21(30)14-32-23-27-26-20-12-11-19(28-29(20)23)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,24,25,30)
InChIKeyPYRMWABBLJNECO-UHFFFAOYSA-N
XLogP4.95
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 7531333
N-(2,3-dimethylphenyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982019
2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16829330
N-(furan-2-yl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 43971528
N-(4-methyl-1,3-thiazol-2-yl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5163093
N-(4-chlorophenyl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531190
N-(phenylcarbamoyl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 25021112
N-(4-acetamidophenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 18572241
N-(4-methyl-1,3-thiazol-2-yl)-2-(4-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3228873
N-(2,3-dimethylphenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 7531416
N-(furan-2-yl)-2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 43971521
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 16829331

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (CID 40982068) is N-(4-methyl-1,3-thiazol-2-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is Cc1csc(NC(=O)CSc2nnc3ccc(-c4ccc(-c5ccccc5)cc4)nn23)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The InChIKey is PYRMWABBLJNECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6OS2/c1-15-13-31-22(24-15)25-21(30)14-32-23-27-26-20-12-11-19(28-29(20)23)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-13H,14H2,1H3,(H,24,25,30).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
N-(4-methyl-1,3-thiazol-2-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide has a molecular weight of 458.57 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 40982068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).