ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate

C12H21N5O3 — CID 103111202

IUPACethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(=O)NCC(C)C)c1CN
InChIInChI=1S/C12H21N5O3/c1-4-20-12(19)11-9(5-13)17(16-15-11)7-10(18)14-6-8(2)3/h8H,4-7,13H2,1-3H3,(H,14,18)
InChIKeyDTABRLWRZMGLLX-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.31
Rot. Bonds7

About ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate

ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 103111202) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID103111202
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC Nameethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC(=O)NCC(C)C)c1CN
InChIInChI=1S/C12H21N5O3/c1-4-20-12(19)11-9(5-13)17(16-15-11)7-10(18)14-6-8(2)3/h8H,4-7,13H2,1-3H3,(H,14,18)
InChIKeyDTABRLWRZMGLLX-UHFFFAOYSA-N
XLogP-0.31
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate
CID 103111070
ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate
CID 103111684
5-(2-methylpropyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 82202249
ethyl 1-[2-(butan-2-ylamino)-2-oxoethyl]-5-(chloromethyl)triazole-4-carboxylate
CID 103108903
5-methyl-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62054386
ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate
CID 103111260
ethyl 5-(chloromethyl)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103109397
ethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate
CID 103109060
5-(aminomethyl)-1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazole-4-carboxylic acid
CID 103121639
ethyl 5-(chloromethyl)-1-[2-(methoxycarbonylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103108731
ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate
CID 103111223
ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate
CID 103111414

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate (CID 103111202) is ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate is CCOC(=O)c1nnn(CC(=O)NCC(C)C)c1CN.
What is the InChIKey of ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is DTABRLWRZMGLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-4-20-12(19)11-9(5-13)17(16-15-11)7-10(18)14-6-8(2)3/h8H,4-7,13H2,1-3H3,(H,14,18).
What are the key properties of ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate?
ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 283.33 g/mol, XLogP of -0.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 103111202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).