ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate

C11H20N4O3 — CID 103111223

IUPACethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCCOC)c1CN
InChIInChI=1S/C11H20N4O3/c1-3-18-11(16)10-9(8-12)15(14-13-10)6-4-5-7-17-2/h3-8,12H2,1-2H3
InChIKeyRHONJZKJUVMNQL-UHFFFAOYSA-N
MW256.31 g/mol
LogP0.34
Rot. Bonds8

About ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate

ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate (PubChem CID 103111223) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate
PubChem CID103111223
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Nameethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCCCOC)c1CN
InChIInChI=1S/C11H20N4O3/c1-3-18-11(16)10-9(8-12)15(14-13-10)6-4-5-7-17-2/h3-8,12H2,1-2H3
InChIKeyRHONJZKJUVMNQL-UHFFFAOYSA-N
XLogP0.34
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 50.34
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 1-(3-methoxypropyl)-5-propyltriazole-4-carboxylate
CID 103106084
ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate
CID 103111684
ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 103111110
ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate
CID 103111260
ethyl 1-(6-hydroxyhexyl)-5-propyltriazole-4-carboxylate
CID 107706598
ethyl 1-hexyl-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108138
1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide
CID 165443996
ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate
CID 103111414
ethyl 5-(chloromethyl)-1-(3-methylsulfanylpropyl)triazole-4-carboxylate
CID 103109303
ethyl 1,5-dipropyltriazole-4-carboxylate
CID 103106241
ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103110946
ethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate
CID 103111070

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate (CID 103111223) is ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CCCCOC)c1CN.
What is the InChIKey of ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate?
The InChIKey is RHONJZKJUVMNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-3-18-11(16)10-9(8-12)15(14-13-10)6-4-5-7-17-2/h3-8,12H2,1-2H3.
What are the key properties of ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate?
ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate has a molecular weight of 256.31 g/mol, XLogP of 0.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate is sourced from PubChem (CID 103111223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).