ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate

C15H18BrN3O3 — CID 169400360

IUPACethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Br)ccc1OCC(C)C
InChIInChI=1S/C15H18BrN3O3/c1-4-21-15(20)14-13(17-19-18-14)11-7-10(16)5-6-12(11)22-8-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,17,18,19)
InChIKeyZWIITNQVIDHONY-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.45
Rot. Bonds6

About ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169400360) has the molecular formula C15H18BrN3O3 and a molecular weight of 368.23 g/mol. Its IUPAC name is ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
PubChem CID169400360
Molecular FormulaC15H18BrN3O3
Molecular Weight368.23 g/mol
Exact Mass367.05
IUPAC Nameethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Br)ccc1OCC(C)C
InChIInChI=1S/C15H18BrN3O3/c1-4-21-15(20)14-13(17-19-18-14)11-7-10(16)5-6-12(11)22-8-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,17,18,19)
InChIKeyZWIITNQVIDHONY-UHFFFAOYSA-N
XLogP3.45
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[5-bromo-2-(2-methylpropoxy)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

Related Compounds

ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400116
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401104
ethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400714
ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401143
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645
ethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate
CID 169400225
ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169401059
5-[5-bromo-2-(3-cyanopropoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403928
2-amino-4-[5-bromo-2-(2-methylpropoxy)phenyl]-N,N,6-trimethylpyrimidine-5-carboxamide
CID 54852183

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate (CID 169400360) is ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(Br)ccc1OCC(C)C.
What is the InChIKey of ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is ZWIITNQVIDHONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O3/c1-4-21-15(20)14-13(17-19-18-14)11-7-10(16)5-6-12(11)22-8-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,17,18,19).
What are the key properties of ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 368.23 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).