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

C21H15ClF3N5O2S — CID 50743512

IUPAC2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15ClF3N5O2S/c22-15-5-1-13(2-6-15)12-33-19-10-9-17-27-29(20(32)30(17)28-19)11-18(31)26-16-7-3-14(4-8-16)21(23,24)25/h1-10H,11-12H2,(H,26,31)
InChIKeyQYSGVYOUSNHUSB-UHFFFAOYSA-N
MW493.90 g/mol
LogP4.49
Rot. Bonds6

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

2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 50743512) has the molecular formula C21H15ClF3N5O2S and a molecular weight of 493.90 g/mol. Its IUPAC name is 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID50743512
Molecular FormulaC21H15ClF3N5O2S
Molecular Weight493.90 g/mol
Exact Mass493.06
IUPAC Name2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15ClF3N5O2S/c22-15-5-1-13(2-6-15)12-33-19-10-9-17-27-29(20(32)30(17)28-19)11-18(31)26-16-7-3-14(4-8-16)21(23,24)25/h1-10H,11-12H2,(H,26,31)
InChIKeyQYSGVYOUSNHUSB-UHFFFAOYSA-N
XLogP4.49
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.90
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 95917801
2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 50785445
2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetonitrile
CID 95917798
6-[(4-chlorophenyl)methylsulfanyl]-2-[(2,5-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 95917810
N-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 50785524
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 90542359
6-oxo-1-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-N-phenylpyridazine-3-carboxamide
CID 26845038
N-(4-ethoxyphenyl)-2-[6-(4-methylphenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
CID 50785431
N-(4-bromophenyl)-2-(6-cyclohexylsulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 50785332
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
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43935472
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 50743512) is 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is QYSGVYOUSNHUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O2S/c22-15-5-1-13(2-6-15)12-33-19-10-9-17-27-29(20(32)30(17)28-19)11-18(31)26-16-7-3-14(4-8-16)21(23,24)25/h1-10H,11-12H2,(H,26,31).
What are the key properties of 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 493.90 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 50743512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).