5-[(3-ethoxy-4-nitrophenoxy)methyl]-1-methyl-1,2,4-triazole

C12H14N4O4 — CID 99826098

IUPAC5-[(3-ethoxy-4-nitrophenoxy)methyl]-1-methyl-1,2,4-triazole
SMILESCCOc1cc(OCc2ncnn2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4/c1-3-19-11-6-9(4-5-10(11)16(17)18)20-7-12-13-8-14-15(12)2/h4-6,8H,3,7H2,1-2H3
InChIKeyCYPCWUAYDFONDJ-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.70
Rot. Bonds6

About 5-[(3-ethoxy-4-nitrophenoxy)methyl]-1-methyl-1,2,4-triazole

5-[(3-ethoxy-4-nitrophenoxy)methyl]-1-methyl-1,2,4-triazole (PubChem CID 99826098) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 5-[(3-ethoxy-4-nitrophenoxy)methyl]-1-methyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(3-ethoxy-4-nitrophenoxy)methyl]-1-methyl-1,2,4-triazole
PubChem CID99826098
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name5-[(3-ethoxy-4-nitrophenoxy)methyl]-1-methyl-1,2,4-triazole
SMILESCCOc1cc(OCc2ncnn2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O4/c1-3-19-11-6-9(4-5-10(11)16(17)18)20-7-12-13-8-14-15(12)2/h4-6,8H,3,7H2,1-2H3
InChIKeyCYPCWUAYDFONDJ-UHFFFAOYSA-N
XLogP1.70
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-[(3-ethoxy-4-nitrophenoxy)methyl]-1-methyl-1,2,4-triazole?
The IUPAC name of 5-[(3-ethoxy-4-nitrophenoxy)methyl]-1-methyl-1,2,4-triazole (CID 99826098) is 5-[(3-ethoxy-4-nitrophenoxy)methyl]-1-methyl-1,2,4-triazole.
What is the SMILES notation for 5-[(3-ethoxy-4-nitrophenoxy)methyl]-1-methyl-1,2,4-triazole?
The canonical SMILES for 5-[(3-ethoxy-4-nitrophenoxy)methyl]-1-methyl-1,2,4-triazole is CCOc1cc(OCc2ncnn2C)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3-ethoxy-4-nitrophenoxy)methyl]-1-methyl-1,2,4-triazole?
The InChIKey is CYPCWUAYDFONDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-3-19-11-6-9(4-5-10(11)16(17)18)20-7-12-13-8-14-15(12)2/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 5-[(3-ethoxy-4-nitrophenoxy)methyl]-1-methyl-1,2,4-triazole?
5-[(3-ethoxy-4-nitrophenoxy)methyl]-1-methyl-1,2,4-triazole has a molecular weight of 278.27 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-4-nitrophenoxy)methyl]-1-methyl-1,2,4-triazole is sourced from PubChem (CID 99826098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).