2-(5-imidazol-1-yl-3-nitro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone

C11H13N7O4 — CID 5297429

IUPAC2-(5-imidazol-1-yl-3-nitro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone
SMILESO=C(Cn1nc([N+](=O)[O-])nc1-n1ccnc1)N1CCOCC1
InChIInChI=1S/C11H13N7O4/c19-9(15-3-5-22-6-4-15)7-17-11(16-2-1-12-8-16)13-10(14-17)18(20)21/h1-2,8H,3-7H2
InChIKeyALIQPOWZLXMBFJ-UHFFFAOYSA-N
MW307.27 g/mol
LogP-0.77
Rot. Bonds4

About 2-(5-imidazol-1-yl-3-nitro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone

2-(5-imidazol-1-yl-3-nitro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone (PubChem CID 5297429) has the molecular formula C11H13N7O4 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-(5-imidazol-1-yl-3-nitro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-(5-imidazol-1-yl-3-nitro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone
PubChem CID5297429
Molecular FormulaC11H13N7O4
Molecular Weight307.27 g/mol
Exact Mass307.10
IUPAC Name2-(5-imidazol-1-yl-3-nitro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone
SMILESO=C(Cn1nc([N+](=O)[O-])nc1-n1ccnc1)N1CCOCC1
InChIInChI=1S/C11H13N7O4/c19-9(15-3-5-22-6-4-15)7-17-11(16-2-1-12-8-16)13-10(14-17)18(20)21/h1-2,8H,3-7H2
InChIKeyALIQPOWZLXMBFJ-UHFFFAOYSA-N
XLogP-0.77
TPSA121.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-imidazol-1-yl-3-nitro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone?
The IUPAC name of 2-(5-imidazol-1-yl-3-nitro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone (CID 5297429) is 2-(5-imidazol-1-yl-3-nitro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-(5-imidazol-1-yl-3-nitro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone?
The canonical SMILES for 2-(5-imidazol-1-yl-3-nitro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone is O=C(Cn1nc([N+](=O)[O-])nc1-n1ccnc1)N1CCOCC1.
What is the InChIKey of 2-(5-imidazol-1-yl-3-nitro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone?
The InChIKey is ALIQPOWZLXMBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7O4/c19-9(15-3-5-22-6-4-15)7-17-11(16-2-1-12-8-16)13-10(14-17)18(20)21/h1-2,8H,3-7H2.
What are the key properties of 2-(5-imidazol-1-yl-3-nitro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone?
2-(5-imidazol-1-yl-3-nitro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone has a molecular weight of 307.27 g/mol, XLogP of -0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-imidazol-1-yl-3-nitro-1,2,4-triazol-1-yl)-1-morpholin-4-ylethanone is sourced from PubChem (CID 5297429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).