ethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate

C15H17BrN4O2 — CID 169400225

IUPACethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(Br)cc1N1CCCC1
InChIInChI=1S/C15H17BrN4O2/c1-2-22-15(21)14-13(17-19-18-14)11-6-5-10(16)9-12(11)20-7-3-4-8-20/h5-6,9H,2-4,7-8H2,1H3,(H,17,18,19)
InChIKeyHEFPGFLQFLZERT-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.01
Rot. Bonds4

About ethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate

ethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate (PubChem CID 169400225) has the molecular formula C15H17BrN4O2 and a molecular weight of 365.23 g/mol. Its IUPAC name is ethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate
PubChem CID169400225
Molecular FormulaC15H17BrN4O2
Molecular Weight365.23 g/mol
Exact Mass364.05
IUPAC Nameethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(Br)cc1N1CCCC1
InChIInChI=1S/C15H17BrN4O2/c1-2-22-15(21)14-13(17-19-18-14)11-6-5-10(16)9-12(11)20-7-3-4-8-20/h5-6,9H,2-4,7-8H2,1H3,(H,17,18,19)
InChIKeyHEFPGFLQFLZERT-UHFFFAOYSA-N
XLogP3.01
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-bromo-2-piperidin-1-ylphenyl)-2H-triazole-4-carboxamide
CID 169404657
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate
CID 169399959
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400360
ethyl 5-(2-hydroxy-4-morpholin-4-ylphenyl)-2H-triazole-4-carboxylate
CID 169400304
ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169401842
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645
ethyl 5-(4-cyclobutyloxy-2-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169401386
ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401104

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate (CID 169400225) is ethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(Br)cc1N1CCCC1.
What is the InChIKey of ethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate?
The InChIKey is HEFPGFLQFLZERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O2/c1-2-22-15(21)14-13(17-19-18-14)11-6-5-10(16)9-12(11)20-7-3-4-8-20/h5-6,9H,2-4,7-8H2,1H3,(H,17,18,19).
What are the key properties of ethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate has a molecular weight of 365.23 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).