N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

C24H24N6O2S — CID 12006194

IUPACN-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESCc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)c(C)c1
InChIInChI=1S/C24H24N6O2S/c1-16-8-9-19(17(2)14-16)26-22(31)15-33-23-11-10-20-27-28-21(30(20)29-23)12-13-25-24(32)18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3,(H,25,32)(H,26,31)
InChIKeyDTFRXRGWFCGIJB-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.44
Rot. Bonds8

About N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 12006194) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
PubChem CID12006194
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC NameN-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
SMILESCc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)c(C)c1
InChIInChI=1S/C24H24N6O2S/c1-16-8-9-19(17(2)14-16)26-22(31)15-33-23-11-10-20-27-28-21(30(20)29-23)12-13-25-24(32)18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3,(H,25,32)(H,26,31)
InChIKeyDTFRXRGWFCGIJB-UHFFFAOYSA-N
XLogP3.44
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The IUPAC name of N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 12006194) is N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is Cc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)c(C)c1.
What is the InChIKey of N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
The InChIKey is DTFRXRGWFCGIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-16-8-9-19(17(2)14-16)26-22(31)15-33-23-11-10-20-27-28-21(30(20)29-23)12-13-25-24(32)18-6-4-3-5-7-18/h3-11,14H,12-13,15H2,1-2H3,(H,25,32)(H,26,31).
What are the key properties of N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?
N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 460.56 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 12006194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).