ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate

C11H14N6O2 — CID 103110946

IUPACethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ncccn2)c1CN
InChIInChI=1S/C11H14N6O2/c1-2-19-11(18)10-8(6-12)17(16-15-10)7-9-13-4-3-5-14-9/h3-5H,2,6-7,12H2,1H3
InChIKeyWYPFICSVXGFZAY-UHFFFAOYSA-N
MW262.27 g/mol
LogP-0.25
Rot. Bonds5

About ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate

ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate (PubChem CID 103110946) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
PubChem CID103110946
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Nameethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2ncccn2)c1CN
InChIInChI=1S/C11H14N6O2/c1-2-19-11(18)10-8(6-12)17(16-15-10)7-9-13-4-3-5-14-9/h3-5H,2,6-7,12H2,1H3
InChIKeyWYPFICSVXGFZAY-UHFFFAOYSA-N
XLogP-0.25
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-tert-butyl-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103106284
ethyl 5-(chloromethyl)-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103109359
ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate
CID 103111260
ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 103111110
ethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 103111178
ethyl 5-(aminomethyl)-1-[(2,4-difluorophenyl)methyl]triazole-4-carboxylate
CID 103111505
ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate
CID 103111684
ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate
CID 103111216
ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate
CID 103111223
ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate
CID 103111414
ethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate
CID 103111054
ethyl 1-(1,2,4-oxadiazol-3-ylmethyl)-5-propyltriazole-4-carboxylate
CID 103106248

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate (CID 103110946) is ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2ncccn2)c1CN.
What is the InChIKey of ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate?
The InChIKey is WYPFICSVXGFZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2/c1-2-19-11(18)10-8(6-12)17(16-15-10)7-9-13-4-3-5-14-9/h3-5H,2,6-7,12H2,1H3.
What are the key properties of ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate?
ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate has a molecular weight of 262.27 g/mol, XLogP of -0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 103110946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).