ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate

C12H12BrN3O2 — CID 169399200

IUPACethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(Br)cc1C
InChIInChI=1S/C12H12BrN3O2/c1-3-18-12(17)11-10(14-16-15-11)9-5-4-8(13)6-7(9)2/h4-6H,3H2,1-2H3,(H,14,15,16)
InChIKeyQQCSLWHHCOWMBH-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.72
Rot. Bonds3

About ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate

ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate (PubChem CID 169399200) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
PubChem CID169399200
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Nameethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(Br)cc1C
InChIInChI=1S/C12H12BrN3O2/c1-3-18-12(17)11-10(14-16-15-11)9-5-4-8(13)6-7(9)2/h4-6H,3H2,1-2H3,(H,14,15,16)
InChIKeyQQCSLWHHCOWMBH-UHFFFAOYSA-N
XLogP2.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate
CID 169400225
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-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169401842
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645
ethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400714
ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401104
ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401838
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
CID 169400217
ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate (CID 169399200) is ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(Br)cc1C.
What is the InChIKey of ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate?
The InChIKey is QQCSLWHHCOWMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-3-18-12(17)11-10(14-16-15-11)9-5-4-8(13)6-7(9)2/h4-6H,3H2,1-2H3,(H,14,15,16).
What are the key properties of ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate has a molecular weight of 310.15 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).