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

C17H13ClN6O2S2 — CID 95917801

IUPAC2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O)Nc1nccs1
InChIInChI=1S/C17H13ClN6O2S2/c18-12-3-1-11(2-4-12)10-28-15-6-5-13-21-23(17(26)24(13)22-15)9-14(25)20-16-19-7-8-27-16/h1-8H,9-10H2,(H,19,20,25)
InChIKeyPJAUGUMWOQVYFA-UHFFFAOYSA-N
MW432.92 g/mol
LogP2.93
Rot. Bonds6

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

2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 95917801) has the molecular formula C17H13ClN6O2S2 and a molecular weight of 432.92 g/mol. Its IUPAC name is 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID95917801
Molecular FormulaC17H13ClN6O2S2
Molecular Weight432.92 g/mol
Exact Mass432.02
IUPAC Name2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O)Nc1nccs1
InChIInChI=1S/C17H13ClN6O2S2/c18-12-3-1-11(2-4-12)10-28-15-6-5-13-21-23(17(26)24(13)22-15)9-14(25)20-16-19-7-8-27-16/h1-8H,9-10H2,(H,19,20,25)
InChIKeyPJAUGUMWOQVYFA-UHFFFAOYSA-N
XLogP2.93
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.92
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-[8-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 51364823
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
6-[(4-chlorophenyl)methylsulfanyl]-2-[(3-methylphenyl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 95922202
N-(3-chlorophenyl)-2-(3-oxo-6-phenylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
CID 50785524
2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 7190885
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 863218
2-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 3153527
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
2-(3-morpholin-4-yl-6-oxopyridazin-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 52901513

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-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 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) is 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C(Cn1nc2ccc(SCc3ccc(Cl)cc3)nn2c1=O)Nc1nccs1.
What is the InChIKey of 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is PJAUGUMWOQVYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O2S2/c18-12-3-1-11(2-4-12)10-28-15-6-5-13-21-23(17(26)24(13)22-15)9-14(25)20-16-19-7-8-27-16/h1-8H,9-10H2,(H,19,20,25).
What are the key properties of 2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 432.92 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 95917801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).