methyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoate

C15H20N4O2 — CID 64560187

IUPACmethyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoate
SMILESCOC(=O)C(CNC(C)c1nncn1C)c1ccccc1
InChIInChI=1S/C15H20N4O2/c1-11(14-18-17-10-19(14)2)16-9-13(15(20)21-3)12-7-5-4-6-8-12/h4-8,10-11,13,16H,9H2,1-3H3
InChIKeyOOTUAYUQELTPHZ-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.42
Rot. Bonds6

About methyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoate

methyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoate (PubChem CID 64560187) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoate
PubChem CID64560187
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Namemethyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoate
SMILESCOC(=O)C(CNC(C)c1nncn1C)c1ccccc1
InChIInChI=1S/C15H20N4O2/c1-11(14-18-17-10-19(14)2)16-9-13(15(20)21-3)12-7-5-4-6-8-12/h4-8,10-11,13,16H,9H2,1-3H3
InChIKeyOOTUAYUQELTPHZ-UHFFFAOYSA-N
XLogP1.42
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
CID 43706336
3-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide;dihydrochloride
CID 119953214
(2S)-2-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylacetamide
CID 104897284
methyl 2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanoate
CID 62118650
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine
CID 43702946
2-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-phenylpropanamide
CID 62489274
4-methyl-3-(2-methyl-1-phenylbutyl)-1,2,4-triazole
CID 113301354
1-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]urea
CID 97089877
(3R)-4,4,4-trifluoro-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide
CID 95294333
N-methyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 62118292
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol
CID 55211655
2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-1-thiophen-2-ylethanol
CID 62118090

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoate?
The IUPAC name of methyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoate (CID 64560187) is methyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoate.
What is the SMILES notation for methyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoate?
The canonical SMILES for methyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoate is COC(=O)C(CNC(C)c1nncn1C)c1ccccc1.
What is the InChIKey of methyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoate?
The InChIKey is OOTUAYUQELTPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-11(14-18-17-10-19(14)2)16-9-13(15(20)21-3)12-7-5-4-6-8-12/h4-8,10-11,13,16H,9H2,1-3H3.
What are the key properties of methyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoate?
methyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoate has a molecular weight of 288.35 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoate is sourced from PubChem (CID 64560187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).