ethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate

C12H20N4O3 — CID 103137840

IUPACethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC2CCC(C)O2)c1CN
InChIInChI=1S/C12H20N4O3/c1-3-18-12(17)11-10(6-13)16(15-14-11)7-9-5-4-8(2)19-9/h8-9H,3-7,13H2,1-2H3
InChIKeyMXWXXQRFRRWCEY-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.48
Rot. Bonds5

About ethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate

ethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate (PubChem CID 103137840) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate
PubChem CID103137840
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Nameethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC2CCC(C)O2)c1CN
InChIInChI=1S/C12H20N4O3/c1-3-18-12(17)11-10(6-13)16(15-14-11)7-9-5-4-8(2)19-9/h8-9H,3-7,13H2,1-2H3
InChIKeyMXWXXQRFRRWCEY-UHFFFAOYSA-N
XLogP0.48
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate
CID 103111414
ethyl 5-(aminomethyl)-1-(oxan-4-yl)triazole-4-carboxylate
CID 103111751
ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate
CID 103111260
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-(4-methoxybutyl)triazole-4-carboxylate
CID 103111223
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
5-(aminomethyl)-1-(oxan-2-ylmethyl)triazole-4-carboxylic acid
CID 103121895
ethyl 5-methyl-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]triazole-4-carboxylate
CID 103105117
ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103111202
ethyl 5-(aminomethyl)-1-(2-ethylhexyl)triazole-4-carboxylate
CID 103111500

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate (CID 103137840) is ethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(CC2CCC(C)O2)c1CN.
What is the InChIKey of ethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate?
The InChIKey is MXWXXQRFRRWCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-18-12(17)11-10(6-13)16(15-14-11)7-9-5-4-8(2)19-9/h8-9H,3-7,13H2,1-2H3.
What are the key properties of ethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate?
ethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1-[(5-methyloxolan-2-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103137840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).