methyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate

C12H21N5O4 — CID 103118168

IUPACmethyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESCOCCCNC(=O)Cn1nnc(C(=O)OC)c1CCN
InChIInChI=1S/C12H21N5O4/c1-20-7-3-6-14-10(18)8-17-9(4-5-13)11(15-16-17)12(19)21-2/h3-8,13H2,1-2H3,(H,14,18)
InChIKeyLJQQSABXJFIAFN-UHFFFAOYSA-N
MW299.33 g/mol
LogP-1.28
Rot. Bonds9

About methyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate

methyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate (PubChem CID 103118168) has the molecular formula C12H21N5O4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate
PubChem CID103118168
Molecular FormulaC12H21N5O4
Molecular Weight299.33 g/mol
Exact Mass299.16
IUPAC Namemethyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate
SMILESCOCCCNC(=O)Cn1nnc(C(=O)OC)c1CCN
InChIInChI=1S/C12H21N5O4/c1-20-7-3-6-14-10(18)8-17-9(4-5-13)11(15-16-17)12(19)21-2/h3-8,13H2,1-2H3,(H,14,18)
InChIKeyLJQQSABXJFIAFN-UHFFFAOYSA-N
XLogP-1.28
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103118164
methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate
CID 103118704
2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103111827
methyl 1-ethyl-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646162
methyl 5-(2-aminoethyl)-1-[2-[ethyl(methyl)amino]-2-oxoethyl]triazole-4-carboxylate
CID 103118086
methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646081
5-ethyl-1-[2-(2-methoxyethylamino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059798
1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642725
methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate
CID 103118053
methyl 1-(2-butoxyethyl)-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646087
methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate
CID 103118203
methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 103118104

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate (CID 103118168) is methyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate is COCCCNC(=O)Cn1nnc(C(=O)OC)c1CCN.
What is the InChIKey of methyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is LJQQSABXJFIAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4/c1-20-7-3-6-14-10(18)8-17-9(4-5-13)11(15-16-17)12(19)21-2/h3-8,13H2,1-2H3,(H,14,18).
What are the key properties of methyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate?
methyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 299.33 g/mol, XLogP of -1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 103118168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).