ethyl 2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate

C21H25N5O3S — CID 18562925

About ethyl 2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate

ethyl 2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate (PubChem CID 18562925) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is ethyl 2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
• PubChem CID: 18562925
• Molecular Formula: C21H25N5O3S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.17
• IUPAC Name: ethyl 2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
• SMILES: CCOC(=O)C(CC)Sc1ccc2nnc(CCNC(=O)c3ccc(C)cc3)n2n1
• InChI: InChI=1S/C21H25N5O3S/c1-4-16(21(28)29-5-2)30-19-11-10-17-23-24-18(26(17)25-19)12-13-22-20(27)15-8-6-14(3)7-9-15/h6-11,16H,4-5,12-13H2,1-3H3,(H,22,27)
• InChIKey: MDVPDNDALFXRFR-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?

The IUPAC name of ethyl 2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate (CID 18562925) is ethyl 2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate.

What is the SMILES notation for ethyl 2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?

The canonical SMILES for ethyl 2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate is CCOC(=O)C(CC)Sc1ccc2nnc(CCNC(=O)c3ccc(C)cc3)n2n1.

What is the InChIKey of ethyl 2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?

The InChIKey is MDVPDNDALFXRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-4-16(21(28)29-5-2)30-19-11-10-17-23-24-18(26(17)25-19)12-13-22-20(27)15-8-6-14(3)7-9-15/h6-11,16H,4-5,12-13H2,1-3H3,(H,22,27).

What are the key properties of ethyl 2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?

ethyl 2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate has a molecular weight of 427.53 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate is sourced from PubChem (CID 18562925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).