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

C25H26N6O2S — CID 12006079

IUPACN-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(C)cc4C)nn23)cc1
InChIInChI=1S/C25H26N6O2S/c1-16-4-7-19(8-5-16)25(33)26-13-12-22-29-28-21-10-11-24(30-31(21)22)34-15-23(32)27-20-9-6-17(2)14-18(20)3/h4-11,14H,12-13,15H2,1-3H3,(H,26,33)(H,27,32)
InChIKeyPPGNUODAVMZNGW-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.75
Rot. Bonds8

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

N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide (PubChem CID 12006079) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 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]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
PubChem CID12006079
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC NameN-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(C)cc4C)nn23)cc1
InChIInChI=1S/C25H26N6O2S/c1-16-4-7-19(8-5-16)25(33)26-13-12-22-29-28-21-10-11-24(30-31(21)22)34-15-23(32)27-20-9-6-17(2)14-18(20)3/h4-11,14H,12-13,15H2,1-3H3,(H,26,33)(H,27,32)
InChIKeyPPGNUODAVMZNGW-UHFFFAOYSA-N
XLogP3.75
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.75
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]-4-methylbenzamide?
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]-4-methylbenzamide (CID 12006079) is N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide.
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]-4-methylbenzamide?
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]-4-methylbenzamide is Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(C)cc4C)nn23)cc1.
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]-4-methylbenzamide?
The InChIKey is PPGNUODAVMZNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-16-4-7-19(8-5-16)25(33)26-13-12-22-29-28-21-10-11-24(30-31(21)22)34-15-23(32)27-20-9-6-17(2)14-18(20)3/h4-11,14H,12-13,15H2,1-3H3,(H,26,33)(H,27,32).
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]-4-methylbenzamide?
N-[2-[6-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide has a molecular weight of 474.59 g/mol, XLogP of 3.75, 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]-4-methylbenzamide is sourced from PubChem (CID 12006079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).