methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate

C17H17N5O4S — CID 2412870

About methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate

methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate (PubChem CID 2412870) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate
• PubChem CID: 2412870
• Molecular Formula: C17H17N5O4S
• Molecular Weight: 387.42 g/mol
• Exact Mass: 387.10
• IUPAC Name: methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate
• SMILES: C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCC(=O)OC)nnc12
• InChI: InChI=1S/C17H17N5O4S/c1-3-8-21-15(25)11-6-4-5-7-12(11)22-16(21)19-20-17(22)27-10-13(23)18-9-14(24)26-2/h3-7H,1,8-10H2,2H3,(H,18,23)
• InChIKey: OEYJCKUXZBMJAN-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 107.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.42
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate (CID 2412870) is methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate is C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCC(=O)OC)nnc12.

What is the InChIKey of methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate?

The InChIKey is OEYJCKUXZBMJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c1-3-8-21-15(25)11-6-4-5-7-12(11)22-16(21)19-20-17(22)27-10-13(23)18-9-14(24)26-2/h3-7H,1,8-10H2,2H3,(H,18,23).

What are the key properties of methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate?

methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate has a molecular weight of 387.42 g/mol, XLogP of 0.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 2412870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).