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

C16H22N4O2 — CID 169399671

IUPACethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(CN(CC)CC)cc1
InChIInChI=1S/C16H22N4O2/c1-4-20(5-2)11-12-7-9-13(10-8-12)14-15(18-19-17-14)16(21)22-6-3/h7-10H,4-6,11H2,1-3H3,(H,17,18,19)
InChIKeyHIZYBHBSILLCNP-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.49
Rot. Bonds7

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

ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169399671) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate
PubChem CID169399671
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Nameethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(CN(CC)CC)cc1
InChIInChI=1S/C16H22N4O2/c1-4-20(5-2)11-12-7-9-13(10-8-12)14-15(18-19-17-14)16(21)22-6-3/h7-10H,4-6,11H2,1-3H3,(H,17,18,19)
InChIKeyHIZYBHBSILLCNP-UHFFFAOYSA-N
XLogP2.49
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid
CID 169400571
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400606
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate
CID 169401570
ethyl 4-(diethylaminomethyl)benzoate
CID 786451
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856
ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-[4-(cyclohexylmethoxymethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399577

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate (CID 169399671) is ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(CN(CC)CC)cc1.
What is the InChIKey of ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is HIZYBHBSILLCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-4-20(5-2)11-12-7-9-13(10-8-12)14-15(18-19-17-14)16(21)22-6-3/h7-10H,4-6,11H2,1-3H3,(H,17,18,19).
What are the key properties of ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 302.38 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).