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

C20H23N5O3S — CID 7207627

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

methyl (2R)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate (PubChem CID 7207627) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is methyl (2R)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
• PubChem CID: 7207627
• Molecular Formula: C20H23N5O3S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.15
• IUPAC Name: methyl (2R)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
• SMILES: CC[C@@H](Sc1ccc2nnc(CCNC(=O)c3ccc(C)cc3)n2n1)C(=O)OC
• InChI: InChI=1S/C20H23N5O3S/c1-4-15(20(27)28-3)29-18-10-9-16-22-23-17(25(16)24-18)11-12-21-19(26)14-7-5-13(2)6-8-14/h5-10,15H,4,11-12H2,1-3H3,(H,21,26)/t15-/m1/s1
• InChIKey: KYRKEGKCNZGPRW-OAHLLOKOSA-N
• XLogP: 2.45
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2R)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate (CID 7207627) is methyl (2R)-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 methyl (2R)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?

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

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

The InChIKey is KYRKEGKCNZGPRW-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-4-15(20(27)28-3)29-18-10-9-16-22-23-17(25(16)24-18)11-12-21-19(26)14-7-5-13(2)6-8-14/h5-10,15H,4,11-12H2,1-3H3,(H,21,26)/t15-/m1/s1.

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

methyl (2R)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate has a molecular weight of 413.50 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate is sourced from PubChem (CID 7207627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).