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

C15H19N3O3 — CID 169400116

IUPACethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1OCC(C)C
InChIInChI=1S/C15H19N3O3/c1-4-20-15(19)14-13(16-18-17-14)11-7-5-6-8-12(11)21-9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,16,17,18)
InChIKeyGRZBSBHBETYCLX-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.68
Rot. Bonds6

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

ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169400116) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
PubChem CID169400116
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nameethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1OCC(C)C
InChIInChI=1S/C15H19N3O3/c1-4-20-15(19)14-13(16-18-17-14)11-7-5-6-8-12(11)21-9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,16,17,18)
InChIKeyGRZBSBHBETYCLX-UHFFFAOYSA-N
XLogP2.68
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400360
ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399795
ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-[2-(butan-2-yloxymethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399574
ethyl 2-amino-4-methyl-6-[2-(2-methylpropoxy)phenyl]pyrimidine-5-carboxylate
CID 54851288
ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169399469
2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid
CID 169400503
ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401402
ethyl 5-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400547
ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401950
ethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401331

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate (CID 169400116) is ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccccc1OCC(C)C.
What is the InChIKey of ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is GRZBSBHBETYCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-20-15(19)14-13(16-18-17-14)11-7-5-6-8-12(11)21-9-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,16,17,18).
What are the key properties of ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 289.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).