1-(5-methoxy-2,4-dinitrophenyl)-1,2,4-triazole

C9H7N5O5 — CID 125478437

IUPAC1-(5-methoxy-2,4-dinitrophenyl)-1,2,4-triazole
SMILESCOc1cc(-n2cncn2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N5O5/c1-19-9-3-6(12-5-10-4-11-12)7(13(15)16)2-8(9)14(17)18/h2-5H,1H3
InChIKeyAWZRXFKDIVGLMJ-UHFFFAOYSA-N
MW265.19 g/mol
LogP1.09
Rot. Bonds4

About 1-(5-methoxy-2,4-dinitrophenyl)-1,2,4-triazole

1-(5-methoxy-2,4-dinitrophenyl)-1,2,4-triazole (PubChem CID 125478437) has the molecular formula C9H7N5O5 and a molecular weight of 265.19 g/mol. Its IUPAC name is 1-(5-methoxy-2,4-dinitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(5-methoxy-2,4-dinitrophenyl)-1,2,4-triazole
PubChem CID125478437
Molecular FormulaC9H7N5O5
Molecular Weight265.19 g/mol
Exact Mass265.04
IUPAC Name1-(5-methoxy-2,4-dinitrophenyl)-1,2,4-triazole
SMILESCOc1cc(-n2cncn2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H7N5O5/c1-19-9-3-6(12-5-10-4-11-12)7(13(15)16)2-8(9)14(17)18/h2-5H,1H3
InChIKeyAWZRXFKDIVGLMJ-UHFFFAOYSA-N
XLogP1.09
TPSA126.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-(5-methoxy-2,4-dinitrophenyl)-1,2,4-triazole?
The IUPAC name of 1-(5-methoxy-2,4-dinitrophenyl)-1,2,4-triazole (CID 125478437) is 1-(5-methoxy-2,4-dinitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(5-methoxy-2,4-dinitrophenyl)-1,2,4-triazole?
The canonical SMILES for 1-(5-methoxy-2,4-dinitrophenyl)-1,2,4-triazole is COc1cc(-n2cncn2)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-methoxy-2,4-dinitrophenyl)-1,2,4-triazole?
The InChIKey is AWZRXFKDIVGLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O5/c1-19-9-3-6(12-5-10-4-11-12)7(13(15)16)2-8(9)14(17)18/h2-5H,1H3.
What are the key properties of 1-(5-methoxy-2,4-dinitrophenyl)-1,2,4-triazole?
1-(5-methoxy-2,4-dinitrophenyl)-1,2,4-triazole has a molecular weight of 265.19 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2,4-dinitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 125478437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).