ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate

C18H24BN3O4 — CID 169401628

IUPACethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C18H24BN3O4/c1-7-24-16(23)15-14(20-22-21-15)12-8-9-13(11(2)10-12)19-25-17(3,4)18(5,6)26-19/h8-10H,7H2,1-6H3,(H,20,21,22)
InChIKeyCGPMHJIMADCKKT-UHFFFAOYSA-N
MW357.22 g/mol
LogP2.26
Rot. Bonds4

About ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169401628) has the molecular formula C18H24BN3O4 and a molecular weight of 357.22 g/mol. Its IUPAC name is ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate
PubChem CID169401628
Molecular FormulaC18H24BN3O4
Molecular Weight357.22 g/mol
Exact Mass357.19
IUPAC Nameethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C18H24BN3O4/c1-7-24-16(23)15-14(20-22-21-15)12-8-9-13(11(2)10-12)19-25-17(3,4)18(5,6)26-19/h8-10H,7H2,1-6H3,(H,20,21,22)
InChIKeyCGPMHJIMADCKKT-UHFFFAOYSA-N
XLogP2.26
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate 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 ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate (CID 169401628) is ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.
What is the InChIKey of ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is CGPMHJIMADCKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN3O4/c1-7-24-16(23)15-14(20-22-21-15)12-8-9-13(11(2)10-12)19-25-17(3,4)18(5,6)26-19/h8-10H,7H2,1-6H3,(H,20,21,22).
What are the key properties of ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 357.22 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).