ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate

C11H18N4O3 — CID 103111751

IUPACethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCOCC2)c1CN
InChIInChI=1S/C11H18N4O3/c1-2-18-11(16)10-9(7-12)15(14-13-10)8-3-5-17-6-4-8/h8H,2-7,12H2,1H3
InChIKeyAIBJZNFWOQUYKZ-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.26
Rot. Bonds4

About ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate

ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate (PubChem CID 103111751) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate
PubChem CID103111751
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Nameethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCOCC2)c1CN
InChIInChI=1S/C11H18N4O3/c1-2-18-11(16)10-9(7-12)15(14-13-10)8-3-5-17-6-4-8/h8H,2-7,12H2,1H3
InChIKeyAIBJZNFWOQUYKZ-UHFFFAOYSA-N
XLogP0.26
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylpropyl 5-methyl-1-(oxan-4-yl)triazole-4-carboxylate
CID 103113301
ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate
CID 103111414
ethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate
CID 103137840
5-(aminomethyl)-1-(4-methylcyclohexyl)triazole-4-carboxylic acid
CID 103121955
ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate
CID 103111260
ethyl 5-(1-methylimidazol-2-yl)-1-(oxolan-3-yl)triazole-4-carboxylate
CID 103116687
ethyl 5-methyl-1-(2-morpholin-4-ylethyl)triazole-4-carboxylate
CID 103105071
ethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate
CID 103111070
ethyl 1-(2-morpholin-4-ylethyl)-5-propyltriazole-4-carboxylate
CID 103106195
ethyl 5-amino-1-(oxolan-3-yl)pyrazole-3-carboxylate
CID 112707165
ethyl 1-(3-methylcyclohexyl)-5-(2-methylpropyl)triazole-4-carboxylate
CID 103108569
ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate
CID 103111684

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate (CID 103111751) is ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate is CCOC(=O)c1nnn(C2CCOCC2)c1CN.
What is the InChIKey of ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate?
The InChIKey is AIBJZNFWOQUYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-2-18-11(16)10-9(7-12)15(14-13-10)8-3-5-17-6-4-8/h8H,2-7,12H2,1H3.
What are the key properties of ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate?
ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate is sourced from PubChem (CID 103111751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).