ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate

C16H22N4O3 — CID 94945292

IUPACethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCCOc2cccc(C)c2)c1N
InChIInChI=1S/C16H22N4O3/c1-3-22-16(21)14-15(17)20(19-18-14)9-4-5-10-23-13-8-6-7-12(2)11-13/h6-8,11H,3-5,9-10,17H2,1-2H3
InChIKeyGBUBHCXGODCIIS-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.20
Rot. Bonds8

About ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate

ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate (PubChem CID 94945292) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate
PubChem CID94945292
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Nameethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCCOc2cccc(C)c2)c1N
InChIInChI=1S/C16H22N4O3/c1-3-22-16(21)14-15(17)20(19-18-14)9-4-5-10-23-13-8-6-7-12(2)11-13/h6-8,11H,3-5,9-10,17H2,1-2H3
InChIKeyGBUBHCXGODCIIS-UHFFFAOYSA-N
XLogP2.20
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-1-[2-(3-aminophenoxy)ethyl]triazole-4-carboxylate
CID 82222752
propan-2-yl 5-amino-1-[2-(3-methylphenoxy)ethyl]triazole-4-carboxylate
CID 82209134
methyl 5-amino-1-(3-phenoxypropyl)triazole-4-carboxylate
CID 82209428
propan-2-yl 5-amino-1-(4-phenoxybutyl)triazole-4-carboxylate
CID 94945266
ethyl 1-[2-(3-methylphenoxy)ethyl]tetrazole-5-carboxylate
CID 79317699
5-tert-butyl-1-[3-(3-methylphenoxy)propyl]triazole-4-carboxylic acid
CID 94945157
5-methyl-1-[4-(3-methylphenoxy)butyl]pyrazol-3-amine
CID 51000041
1-[3-(3-ethylphenoxy)propyl]-5-methyltriazole-4-carboxylic acid
CID 82224203
methyl 5-amino-1-[2-(3-methylphenoxy)ethyl]imidazole-4-carboxylate
CID 103544901
[5-ethyl-1-[3-(3-methylphenoxy)propyl]triazol-4-yl]methanamine
CID 82209561
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-[4-(3-methylphenoxy)butyl]-5-(2-methylpropyl)triazole-4-carbaldehyde
CID 94945284

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate (CID 94945292) is ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate is CCOC(=O)c1nnn(CCCCOc2cccc(C)c2)c1N.
What is the InChIKey of ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate?
The InChIKey is GBUBHCXGODCIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-3-22-16(21)14-15(17)20(19-18-14)9-4-5-10-23-13-8-6-7-12(2)11-13/h6-8,11H,3-5,9-10,17H2,1-2H3.
What are the key properties of ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate?
ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[4-(3-methylphenoxy)butyl]triazole-4-carboxylate is sourced from PubChem (CID 94945292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).