methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate

C14H18N4O2 — CID 103118104

IUPACmethyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccc(C)cc2)c1CCN
InChIInChI=1S/C14H18N4O2/c1-10-3-5-11(6-4-10)9-18-12(7-8-15)13(16-17-18)14(19)20-2/h3-6H,7-9,15H2,1-2H3
InChIKeyKASZEQNDISKCSM-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.92
Rot. Bonds5

About methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate

methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate (PubChem CID 103118104) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
PubChem CID103118104
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(Cc2ccc(C)cc2)c1CCN
InChIInChI=1S/C14H18N4O2/c1-10-3-5-11(6-4-10)9-18-12(7-8-15)13(16-17-18)14(19)20-2/h3-6H,7-9,15H2,1-2H3
InChIKeyKASZEQNDISKCSM-UHFFFAOYSA-N
XLogP0.92
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(2-aminoethyl)-1-[(3,5-dimethylphenyl)methyl]triazole-4-carboxylate
CID 103118203
methyl 5-chloro-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 170267219
methyl 5-(2-aminoethyl)-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103118701
methyl 5-(2-aminoethyl)-1-(2-fluoroethyl)triazole-4-carboxylate
CID 103118704
ethyl 1-[(4-chlorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103106239
methyl 1-[(3,4-dimethylphenyl)methyl]-5-propyltriazole-4-carboxylate
CID 103113626
methyl 5-(2-aminoethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazole-4-carboxylate
CID 103118315
methyl 1-[(4-chloro-3-fluorophenyl)methyl]-5-propyltriazole-4-carboxylate
CID 107886209
methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate
CID 102646233
methyl 5-(2-aminoethyl)-1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103118164
methyl 5-amino-1-[(4-tert-butylphenyl)methyl]triazole-4-carboxylate
CID 82204349
ethyl 5-(chloromethyl)-1-[[4-(hydroxymethyl)phenyl]methyl]triazole-4-carboxylate
CID 103108949

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate (CID 103118104) is methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate is COC(=O)c1nnn(Cc2ccc(C)cc2)c1CCN.
What is the InChIKey of methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate?
The InChIKey is KASZEQNDISKCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-10-3-5-11(6-4-10)9-18-12(7-8-15)13(16-17-18)14(19)20-2/h3-6H,7-9,15H2,1-2H3.
What are the key properties of methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate?
methyl 5-(2-aminoethyl)-1-[(4-methylphenyl)methyl]triazole-4-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 0.92, 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-[(4-methylphenyl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103118104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).