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

C11H12N4O3 — CID 976163

IUPAC1-[2-(4-methyl-2-nitrophenoxy)ethyl]-1,2,4-triazole
SMILESCc1ccc(OCCn2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O3/c1-9-2-3-11(10(6-9)15(16)17)18-5-4-14-8-12-7-13-14/h2-3,6-8H,4-5H2,1H3
InChIKeyZWCCMAGAOPVIGE-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.57
Rot. Bonds5

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

1-[2-(4-methyl-2-nitrophenoxy)ethyl]-1,2,4-triazole (PubChem CID 976163) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 1-[2-(4-methyl-2-nitrophenoxy)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[2-(4-methyl-2-nitrophenoxy)ethyl]-1,2,4-triazole
PubChem CID976163
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name1-[2-(4-methyl-2-nitrophenoxy)ethyl]-1,2,4-triazole
SMILESCc1ccc(OCCn2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O3/c1-9-2-3-11(10(6-9)15(16)17)18-5-4-14-8-12-7-13-14/h2-3,6-8H,4-5H2,1H3
InChIKeyZWCCMAGAOPVIGE-UHFFFAOYSA-N
XLogP1.57
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
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-[2-(4-methyl-2-nitrophenoxy)ethyl]-1,2,4-triazole?
The IUPAC name of 1-[2-(4-methyl-2-nitrophenoxy)ethyl]-1,2,4-triazole (CID 976163) is 1-[2-(4-methyl-2-nitrophenoxy)ethyl]-1,2,4-triazole.
What is the SMILES notation for 1-[2-(4-methyl-2-nitrophenoxy)ethyl]-1,2,4-triazole?
The canonical SMILES for 1-[2-(4-methyl-2-nitrophenoxy)ethyl]-1,2,4-triazole is Cc1ccc(OCCn2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(4-methyl-2-nitrophenoxy)ethyl]-1,2,4-triazole?
The InChIKey is ZWCCMAGAOPVIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-9-2-3-11(10(6-9)15(16)17)18-5-4-14-8-12-7-13-14/h2-3,6-8H,4-5H2,1H3.
What are the key properties of 1-[2-(4-methyl-2-nitrophenoxy)ethyl]-1,2,4-triazole?
1-[2-(4-methyl-2-nitrophenoxy)ethyl]-1,2,4-triazole has a molecular weight of 248.24 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-2-nitrophenoxy)ethyl]-1,2,4-triazole is sourced from PubChem (CID 976163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).