methyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate

C12H17N5O3 — CID 103118315

IUPACmethyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2c(C)noc2C)c1CCN
InChIInChI=1S/C12H17N5O3/c1-7-9(8(2)20-15-7)6-17-10(4-5-13)11(14-16-17)12(18)19-3/h4-6,13H2,1-3H3
InChIKeyOFKPLWZTGWLFQB-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.22
Rot. Bonds5

About methyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate

methyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate (PubChem CID 103118315) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate
PubChem CID103118315
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Namemethyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2c(C)noc2C)c1CCN
InChIInChI=1S/C12H17N5O3/c1-7-9(8(2)20-15-7)6-17-10(4-5-13)11(14-16-17)12(18)19-3/h4-6,13H2,1-3H3
InChIKeyOFKPLWZTGWLFQB-UHFFFAOYSA-N
XLogP0.22
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 103118104
methyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103118701
cyclohexyl 5-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 94946067
methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103118164
5-(2-aminoethyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxylic acid
CID 103118767
methyl 5-(2-aminoethyl)-1-[2-(3-methoxypropylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103118168
methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate
CID 103118053
methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate
CID 50896490
methyl 1-(1,2,4-oxadiazol-5-ylmethyl)-5-propyltriazole-4-carboxylate
CID 103113799
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(phenoxymethyl)triazol-4-yl]methanamine
CID 94946059
methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955668
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazol-4-yl]ethanamine
CID 116641942

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate (CID 103118315) is methyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate is COC(=O)c1nnn(Cc2c(C)noc2C)c1CCN.
What is the InChIKey of methyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate?
The InChIKey is OFKPLWZTGWLFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c1-7-9(8(2)20-15-7)6-17-10(4-5-13)11(14-16-17)12(18)19-3/h4-6,13H2,1-3H3.
What are the key properties of methyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate?
methyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103118315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).