[2-[(2S)-3-acetyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2H-1,3,4-oxadiazol-5-yl]-4-bromo-6-nitrophenyl] acetate

C19H16BrN7O6 — CID 98222025

About [2-[(2S)-3-acetyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2H-1,3,4-oxadiazol-5-yl]-4-bromo-6-nitrophenyl] acetate

[2-[(2S)-3-acetyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2H-1,3,4-oxadiazol-5-yl]-4-bromo-6-nitrophenyl] acetate (PubChem CID 98222025) has the molecular formula C19H16BrN7O6 and a molecular weight of 518.28 g/mol. Its IUPAC name is [2-[(2S)-3-acetyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2H-1,3,4-oxadiazol-5-yl]-4-bromo-6-nitrophenyl] acetate.

Molecular Properties

• Compound Name: [2-[(2S)-3-acetyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2H-1,3,4-oxadiazol-5-yl]-4-bromo-6-nitrophenyl] acetate
• PubChem CID: 98222025
• Molecular Formula: C19H16BrN7O6
• Molecular Weight: 518.28 g/mol
• Exact Mass: 517.03
• IUPAC Name: [2-[(2S)-3-acetyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2H-1,3,4-oxadiazol-5-yl]-4-bromo-6-nitrophenyl] acetate
• SMILES: CC(=O)Oc1c(C2=NN(C(C)=O)[C@H](c3nc4nc(C)cc(C)n4n3)O2)cc(Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C19H16BrN7O6/c1-8-5-9(2)25-19(21-8)22-16(23-25)18-26(10(3)28)24-17(33-18)13-6-12(20)7-14(27(30)31)15(13)32-11(4)29/h5-7,18H,1-4H3/t18-/m0/s1
• InChIKey: ZGSXBUZYAQWBIP-SFHVURJKSA-N
• XLogP: 2.58
• TPSA: 154.42 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.28
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-3-acetyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2H-1,3,4-oxadiazol-5-yl]-4-bromo-6-nitrophenyl] acetate?

The IUPAC name of [2-[(2S)-3-acetyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2H-1,3,4-oxadiazol-5-yl]-4-bromo-6-nitrophenyl] acetate (CID 98222025) is [2-[(2S)-3-acetyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2H-1,3,4-oxadiazol-5-yl]-4-bromo-6-nitrophenyl] acetate.

What is the SMILES notation for [2-[(2S)-3-acetyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2H-1,3,4-oxadiazol-5-yl]-4-bromo-6-nitrophenyl] acetate?

The canonical SMILES for [2-[(2S)-3-acetyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2H-1,3,4-oxadiazol-5-yl]-4-bromo-6-nitrophenyl] acetate is CC(=O)Oc1c(C2=NN(C(C)=O)[C@H](c3nc4nc(C)cc(C)n4n3)O2)cc(Br)cc1[N+](=O)[O-].

What is the InChIKey of [2-[(2S)-3-acetyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2H-1,3,4-oxadiazol-5-yl]-4-bromo-6-nitrophenyl] acetate?

The InChIKey is ZGSXBUZYAQWBIP-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16BrN7O6/c1-8-5-9(2)25-19(21-8)22-16(23-25)18-26(10(3)28)24-17(33-18)13-6-12(20)7-14(27(30)31)15(13)32-11(4)29/h5-7,18H,1-4H3/t18-/m0/s1.

What are the key properties of [2-[(2S)-3-acetyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2H-1,3,4-oxadiazol-5-yl]-4-bromo-6-nitrophenyl] acetate?

[2-[(2S)-3-acetyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2H-1,3,4-oxadiazol-5-yl]-4-bromo-6-nitrophenyl] acetate has a molecular weight of 518.28 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S)-3-acetyl-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2H-1,3,4-oxadiazol-5-yl]-4-bromo-6-nitrophenyl] acetate is sourced from PubChem (CID 98222025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).