1-(3-ethoxy-2-nitrophenyl)-1,2,4-triazole

C10H10N4O3 — CID 113393202

IUPAC1-(3-ethoxy-2-nitrophenyl)-1,2,4-triazole
SMILESCCOc1cccc(-n2cncn2)c1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O3/c1-2-17-9-5-3-4-8(10(9)14(15)16)13-7-11-6-12-13/h3-7H,2H2,1H3
InChIKeyODTYUXWHGMJNQO-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.57
Rot. Bonds4

About 1-(3-ethoxy-2-nitrophenyl)-1,2,4-triazole

1-(3-ethoxy-2-nitrophenyl)-1,2,4-triazole (PubChem CID 113393202) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is 1-(3-ethoxy-2-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(3-ethoxy-2-nitrophenyl)-1,2,4-triazole
PubChem CID113393202
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC Name1-(3-ethoxy-2-nitrophenyl)-1,2,4-triazole
SMILESCCOc1cccc(-n2cncn2)c1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O3/c1-2-17-9-5-3-4-8(10(9)14(15)16)13-7-11-6-12-13/h3-7H,2H2,1H3
InChIKeyODTYUXWHGMJNQO-UHFFFAOYSA-N
XLogP1.57
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-ethoxy-2-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 1-(3-ethoxy-2-nitrophenyl)-1,2,4-triazole (CID 113393202) is 1-(3-ethoxy-2-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 1-(3-ethoxy-2-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 1-(3-ethoxy-2-nitrophenyl)-1,2,4-triazole is CCOc1cccc(-n2cncn2)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-ethoxy-2-nitrophenyl)-1,2,4-triazole?
The InChIKey is ODTYUXWHGMJNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c1-2-17-9-5-3-4-8(10(9)14(15)16)13-7-11-6-12-13/h3-7H,2H2,1H3.
What are the key properties of 1-(3-ethoxy-2-nitrophenyl)-1,2,4-triazole?
1-(3-ethoxy-2-nitrophenyl)-1,2,4-triazole has a molecular weight of 234.22 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-2-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 113393202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).