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

C21H18ClN5OS — CID 16815054

IUPAC2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)c1C
InChIInChI=1S/C21H18ClN5OS/c1-13-4-3-5-17(14(13)2)23-19(28)12-29-20-11-10-18-24-25-21(27(18)26-20)15-6-8-16(22)9-7-15/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyLXHSTOWGSSALOR-UHFFFAOYSA-N
MW423.93 g/mol
LogP4.79
Rot. Bonds5

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

2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 16815054) has the molecular formula C21H18ClN5OS and a molecular weight of 423.93 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID16815054
Molecular FormulaC21H18ClN5OS
Molecular Weight423.93 g/mol
Exact Mass423.09
IUPAC Name2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)c1C
InChIInChI=1S/C21H18ClN5OS/c1-13-4-3-5-17(14(13)2)23-19(28)12-29-20-11-10-18-24-25-21(27(18)26-20)15-6-8-16(22)9-7-15/h3-11H,12H2,1-2H3,(H,23,28)
InChIKeyLXHSTOWGSSALOR-UHFFFAOYSA-N
XLogP4.79
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43935472
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43935480
N-(2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 43935517
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 43935477
N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16815118
N-(4-chlorophenyl)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 18554195
N-(3-acetamidophenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 18554130
1-(4-chlorophenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 43935721
N-(2,5-dimethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7117961
N-(2,3-dimethylphenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 7531416
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 7117900
1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 7117883

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 16815054) is 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CSc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)c1C.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is LXHSTOWGSSALOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS/c1-13-4-3-5-17(14(13)2)23-19(28)12-29-20-11-10-18-24-25-21(27(18)26-20)15-6-8-16(22)9-7-15/h3-11H,12H2,1-2H3,(H,23,28).
What are the key properties of 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 423.93 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 16815054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).