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

C19H14ClN5O2S — CID 50785524

IUPACN-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
SMILESO=C(Cn1nc2ccc(Sc3ccccc3)nn2c1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H14ClN5O2S/c20-13-5-4-6-14(11-13)21-17(26)12-24-19(27)25-16(22-24)9-10-18(23-25)28-15-7-2-1-3-8-15/h1-11H,12H2,(H,21,26)
InChIKeySGFQZKUYWFFSSF-UHFFFAOYSA-N
MW411.87 g/mol
LogP3.33
Rot. Bonds5

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

N-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (PubChem CID 50785524) has the molecular formula C19H14ClN5O2S and a molecular weight of 411.87 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
PubChem CID50785524
Molecular FormulaC19H14ClN5O2S
Molecular Weight411.87 g/mol
Exact Mass411.06
IUPAC NameN-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
SMILESO=C(Cn1nc2ccc(Sc3ccccc3)nn2c1=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H14ClN5O2S/c20-13-5-4-6-14(11-13)21-17(26)12-24-19(27)25-16(22-24)9-10-18(23-25)28-15-7-2-1-3-8-15/h1-11H,12H2,(H,21,26)
InChIKeySGFQZKUYWFFSSF-UHFFFAOYSA-N
XLogP3.33
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-ethylphenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 50785563
N-(3-chloro-4-methoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
CID 50785352
N-(2,3-dihydro-1H-inden-5-yl)-2-[6-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
CID 50785422
N-(2-chloro-4-methylphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
CID 50785394
N-(3-chlorophenyl)-2-(1-oxo-4-phenylsulfanyl-[1,2,4]triazolo[4,3-a]quinoxalin-2-yl)acetamide
CID 50786003
N-(4-ethoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
CID 50785431
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-[4-(trifluoromethyl)phenyl]acetamide
CID 50743512
2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 50785366
2-(9-chloro-3-oxo-[1,2,4]triazolo[4,3-c]quinazolin-2-yl)-N-(3-chlorophenyl)acetamide
CID 53020107
N-[2-[2-(3-chloroanilino)-2-oxoethyl]-3-oxo-6-phenylpyridazin-4-yl]propanamide
CID 50812888
2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-chlorophenyl)acetamide
CID 43647452

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (CID 50785524) is N-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is O=C(Cn1nc2ccc(Sc3ccccc3)nn2c1=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The InChIKey is SGFQZKUYWFFSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2S/c20-13-5-4-6-14(11-13)21-17(26)12-24-19(27)25-16(22-24)9-10-18(23-25)28-15-7-2-1-3-8-15/h1-11H,12H2,(H,21,26).
What are the key properties of N-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
N-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide has a molecular weight of 411.87 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is sourced from PubChem (CID 50785524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).