3-(2-methoxyethoxy)-5-(4-methylphenyl)-1H-1,2,4-triazole

C12H15N3O2 — CID 3299470

IUPAC3-(2-methoxyethoxy)-5-(4-methylphenyl)-1H-1,2,4-triazole
SMILESCOCCOc1n[nH]c(-c2ccc(C)cc2)n1
InChIInChI=1S/C12H15N3O2/c1-9-3-5-10(6-4-9)11-13-12(15-14-11)17-8-7-16-2/h3-6H,7-8H2,1-2H3,(H,13,14,15)
InChIKeyLQSDBGMHPMOYJV-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.81
Rot. Bonds5

About 3-(2-methoxyethoxy)-5-(4-methylphenyl)-1H-1,2,4-triazole

3-(2-methoxyethoxy)-5-(4-methylphenyl)-1H-1,2,4-triazole (PubChem CID 3299470) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)-5-(4-methylphenyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methoxyethoxy)-5-(4-methylphenyl)-1H-1,2,4-triazole
PubChem CID3299470
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name3-(2-methoxyethoxy)-5-(4-methylphenyl)-1H-1,2,4-triazole
SMILESCOCCOc1n[nH]c(-c2ccc(C)cc2)n1
InChIInChI=1S/C12H15N3O2/c1-9-3-5-10(6-4-9)11-13-12(15-14-11)17-8-7-16-2/h3-6H,7-8H2,1-2H3,(H,13,14,15)
InChIKeyLQSDBGMHPMOYJV-UHFFFAOYSA-N
XLogP1.81
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)-5-(4-methylphenyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(2-methoxyethoxy)-5-(4-methylphenyl)-1H-1,2,4-triazole (CID 3299470) is 3-(2-methoxyethoxy)-5-(4-methylphenyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(2-methoxyethoxy)-5-(4-methylphenyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(2-methoxyethoxy)-5-(4-methylphenyl)-1H-1,2,4-triazole is COCCOc1n[nH]c(-c2ccc(C)cc2)n1.
What is the InChIKey of 3-(2-methoxyethoxy)-5-(4-methylphenyl)-1H-1,2,4-triazole?
The InChIKey is LQSDBGMHPMOYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-9-3-5-10(6-4-9)11-13-12(15-14-11)17-8-7-16-2/h3-6H,7-8H2,1-2H3,(H,13,14,15).
What are the key properties of 3-(2-methoxyethoxy)-5-(4-methylphenyl)-1H-1,2,4-triazole?
3-(2-methoxyethoxy)-5-(4-methylphenyl)-1H-1,2,4-triazole has a molecular weight of 233.27 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)-5-(4-methylphenyl)-1H-1,2,4-triazole is sourced from PubChem (CID 3299470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).