methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate

C15H20N4O2 — CID 103118203

IUPACmethyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2cc(C)cc(C)c2)c1CCN
InChIInChI=1S/C15H20N4O2/c1-10-6-11(2)8-12(7-10)9-19-13(4-5-16)14(17-18-19)15(20)21-3/h6-8H,4-5,9,16H2,1-3H3
InChIKeyAKNNJFIZXBEDGA-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.23
Rot. Bonds5

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

methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate (PubChem CID 103118203) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate
PubChem CID103118203
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Namemethyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2cc(C)cc(C)c2)c1CCN
InChIInChI=1S/C15H20N4O2/c1-10-6-11(2)8-12(7-10)9-19-13(4-5-16)14(17-18-19)15(20)21-3/h6-8H,4-5,9,16H2,1-3H3
InChIKeyAKNNJFIZXBEDGA-UHFFFAOYSA-N
XLogP1.23
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate (CID 103118203) is methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate is COC(=O)c1nnn(Cc2cc(C)cc(C)c2)c1CCN.
What is the InChIKey of methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate?
The InChIKey is AKNNJFIZXBEDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-10-6-11(2)8-12(7-10)9-19-13(4-5-16)14(17-18-19)15(20)21-3/h6-8H,4-5,9,16H2,1-3H3.
What are the key properties of methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate?
methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103118203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).