ethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate

C12H21N5O3 — CID 103111070

IUPACethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(=O)N(C)C(C)C)c1CN
InChIInChI=1S/C12H21N5O3/c1-5-20-12(19)11-9(6-13)17(15-14-11)7-10(18)16(4)8(2)3/h8H,5-7,13H2,1-4H3
InChIKeyKEOVIAITSVBWJC-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.22
Rot. Bonds6

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

ethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate (PubChem CID 103111070) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate
PubChem CID103111070
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Nameethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(=O)N(C)C(C)C)c1CN
InChIInChI=1S/C12H21N5O3/c1-5-20-12(19)11-9(6-13)17(15-14-11)7-10(18)16(4)8(2)3/h8H,5-7,13H2,1-4H3
InChIKeyKEOVIAITSVBWJC-UHFFFAOYSA-N
XLogP-0.22
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate (CID 103111070) is ethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate is CCOC(=O)c1nnn(CC(=O)N(C)C(C)C)c1CN.
What is the InChIKey of ethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is KEOVIAITSVBWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-5-20-12(19)11-9(6-13)17(15-14-11)7-10(18)16(4)8(2)3/h8H,5-7,13H2,1-4H3.
What are the key properties of ethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate?
ethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 283.33 g/mol, XLogP of -0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 103111070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).