N-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide

C23H25N5O2S2 — CID 20900661

IUPACN-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4cc(C)ccc4C)nn23)cc1
InChIInChI=1S/C23H25N5O2S2/c1-16-5-8-20(9-6-16)32(29,30)24-13-12-22-26-25-21-10-11-23(27-28(21)22)31-15-19-14-17(2)4-7-18(19)3/h4-11,14,24H,12-13,15H2,1-3H3
InChIKeyBTLDYBFYMZHZGG-UHFFFAOYSA-N
MW467.62 g/mol
LogP3.86
Rot. Bonds8

About N-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide

N-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 20900661) has the molecular formula C23H25N5O2S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is N-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID20900661
Molecular FormulaC23H25N5O2S2
Molecular Weight467.62 g/mol
Exact Mass467.14
IUPAC NameN-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4cc(C)ccc4C)nn23)cc1
InChIInChI=1S/C23H25N5O2S2/c1-16-5-8-20(9-6-16)32(29,30)24-13-12-22-26-25-21-10-11-23(27-28(21)22)31-15-19-14-17(2)4-7-18(19)3/h4-11,14,24H,12-13,15H2,1-3H3
InChIKeyBTLDYBFYMZHZGG-UHFFFAOYSA-N
XLogP3.86
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dimethylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 20900628
N-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 20900612
N-(3-chloro-4-methylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 20900635
N-(4-chlorophenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 20900634
N-[(2-chlorophenyl)methyl]-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 20900652
2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 20900578
ethyl (2R)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 40773980
4-methoxy-N-[2-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 20900705
N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide
CID 43957949
2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 12005834
2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 20900588
N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 43957544

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide (CID 20900661) is N-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCc4cc(C)ccc4C)nn23)cc1.
What is the InChIKey of N-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is BTLDYBFYMZHZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S2/c1-16-5-8-20(9-6-16)32(29,30)24-13-12-22-26-25-21-10-11-23(27-28(21)22)31-15-19-14-17(2)4-7-18(19)3/h4-11,14,24H,12-13,15H2,1-3H3.
What are the key properties of N-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide?
N-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 467.62 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 20900661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).