1-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazole

C10H10N4O3 — CID 117064050

IUPAC1-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1OCCn1cncn1
InChIInChI=1S/C10H10N4O3/c15-14(16)9-3-1-2-4-10(9)17-6-5-13-8-11-7-12-13/h1-4,7-8H,5-6H2
InChIKeyWSBGZTTUYIHLCI-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.27
Rot. Bonds5

About 1-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazole

1-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazole (PubChem CID 117064050) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is 1-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazole
PubChem CID117064050
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC Name1-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ccccc1OCCn1cncn1
InChIInChI=1S/C10H10N4O3/c15-14(16)9-3-1-2-4-10(9)17-6-5-13-8-11-7-12-13/h1-4,7-8H,5-6H2
InChIKeyWSBGZTTUYIHLCI-UHFFFAOYSA-N
XLogP1.27
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.27
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-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazole (CID 117064050) is 1-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazole is O=[N+]([O-])c1ccccc1OCCn1cncn1.
What is the InChIKey of 1-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazole?
The InChIKey is WSBGZTTUYIHLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c15-14(16)9-3-1-2-4-10(9)17-6-5-13-8-11-7-12-13/h1-4,7-8H,5-6H2.
What are the key properties of 1-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazole?
1-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazole has a molecular weight of 234.22 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 117064050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).