[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-nitro-5-oxo-4H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate

C13H16N4O10 — CID 135578047

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-nitro-5-oxo-4H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-nitro-5-oxo-4H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 135578047) has the molecular formula C13H16N4O10 and a molecular weight of 388.29 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-nitro-5-oxo-4H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-nitro-5-oxo-4H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 135578047
• Molecular Formula: C13H16N4O10
• Molecular Weight: 388.29 g/mol
• Exact Mass: 388.09
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-nitro-5-oxo-4H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2nc([N+](=O)[O-])[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C13H16N4O10/c1-5(18)24-4-8-9(25-6(2)19)10(26-7(3)20)11(27-8)16-13(21)14-12(15-16)17(22)23/h8-11H,4H2,1-3H3,(H,14,15,21)/t8-,9-,10-,11-/m1/s1
• InChIKey: ZFYPBACGXJTAAC-GWOFURMSSA-N
• XLogP: -1.20
• TPSA: 181.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.29
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-nitro-5-oxo-4H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-nitro-5-oxo-4H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate (CID 135578047) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-nitro-5-oxo-4H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-nitro-5-oxo-4H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-nitro-5-oxo-4H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2nc([N+](=O)[O-])[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-nitro-5-oxo-4H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate?

The InChIKey is ZFYPBACGXJTAAC-GWOFURMSSA-N. The full InChI is InChI=1S/C13H16N4O10/c1-5(18)24-4-8-9(25-6(2)19)10(26-7(3)20)11(27-8)16-13(21)14-12(15-16)17(22)23/h8-11H,4H2,1-3H3,(H,14,15,21)/t8-,9-,10-,11-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-nitro-5-oxo-4H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-nitro-5-oxo-4H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 388.29 g/mol, XLogP of -1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-nitro-5-oxo-4H-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 135578047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).