2-methoxyethyl 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoate

C17H21N3O3 — CID 129101812

IUPAC2-methoxyethyl 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoate
SMILESCOCCOC(=O)c1cc(-c2ncn[nH]2)c(C2CCC2)cc1C
InChIInChI=1S/C17H21N3O3/c1-11-8-14(12-4-3-5-12)15(16-18-10-19-20-16)9-13(11)17(21)23-7-6-22-2/h8-10,12H,3-7H2,1-2H3,(H,18,19,20)
InChIKeyOROJTFXZHHTMMO-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.85
Rot. Bonds6

About 2-methoxyethyl 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoate

2-methoxyethyl 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoate (PubChem CID 129101812) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-methoxyethyl 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoate.

Molecular Properties

Compound Name2-methoxyethyl 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoate
PubChem CID129101812
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-methoxyethyl 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoate
SMILESCOCCOC(=O)c1cc(-c2ncn[nH]2)c(C2CCC2)cc1C
InChIInChI=1S/C17H21N3O3/c1-11-8-14(12-4-3-5-12)15(16-18-10-19-20-16)9-13(11)17(21)23-7-6-22-2/h8-10,12H,3-7H2,1-2H3,(H,18,19,20)
InChIKeyOROJTFXZHHTMMO-UHFFFAOYSA-N
XLogP2.85
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoate?
The IUPAC name of 2-methoxyethyl 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoate (CID 129101812) is 2-methoxyethyl 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoate.
What is the SMILES notation for 2-methoxyethyl 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoate?
The canonical SMILES for 2-methoxyethyl 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoate is COCCOC(=O)c1cc(-c2ncn[nH]2)c(C2CCC2)cc1C.
What is the InChIKey of 2-methoxyethyl 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoate?
The InChIKey is OROJTFXZHHTMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-8-14(12-4-3-5-12)15(16-18-10-19-20-16)9-13(11)17(21)23-7-6-22-2/h8-10,12H,3-7H2,1-2H3,(H,18,19,20).
What are the key properties of 2-methoxyethyl 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoate?
2-methoxyethyl 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoate has a molecular weight of 315.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-cyclobutyl-2-methyl-5-(1H-1,2,4-triazol-5-yl)benzoate is sourced from PubChem (CID 129101812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).