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

C19H21N5O3S — CID 7207628

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

methyl (2S)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate (PubChem CID 7207628) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
• PubChem CID: 7207628
• Molecular Formula: C19H21N5O3S
• Molecular Weight: 399.48 g/mol
• Exact Mass: 399.14
• IUPAC Name: methyl (2S)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
• SMILES: COC(=O)[C@H](C)Sc1ccc2nnc(CCNC(=O)c3ccc(C)cc3)n2n1
• InChI: InChI=1S/C19H21N5O3S/c1-12-4-6-14(7-5-12)18(25)20-11-10-16-22-21-15-8-9-17(23-24(15)16)28-13(2)19(26)27-3/h4-9,13H,10-11H2,1-3H3,(H,20,25)/t13-/m0/s1
• InChIKey: WKVVNQMPYQDACB-ZDUSSCGKSA-N
• XLogP: 2.06
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.48
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate (CID 7207628) is methyl (2S)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate.

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

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

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

The InChIKey is WKVVNQMPYQDACB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-12-4-6-14(7-5-12)18(25)20-11-10-16-22-21-15-8-9-17(23-24(15)16)28-13(2)19(26)27-3/h4-9,13H,10-11H2,1-3H3,(H,20,25)/t13-/m0/s1.

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

methyl (2S)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate has a molecular weight of 399.48 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate is sourced from PubChem (CID 7207628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).