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

C14H18N4O2 — CID 64561158

IUPAC3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoic acid
SMILESCn1cnnc1CCNCC(C(=O)O)c1ccccc1
InChIInChI=1S/C14H18N4O2/c1-18-10-16-17-13(18)7-8-15-9-12(14(19)20)11-5-3-2-4-6-11/h2-6,10,12,15H,7-9H2,1H3,(H,19,20)
InChIKeyIQXIISJVQCOBSB-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.82
Rot. Bonds7

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

3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoic acid (PubChem CID 64561158) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoic acid
PubChem CID64561158
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoic acid
SMILESCn1cnnc1CCNCC(C(=O)O)c1ccccc1
InChIInChI=1S/C14H18N4O2/c1-18-10-16-17-13(18)7-8-15-9-12(14(19)20)11-5-3-2-4-6-11/h2-6,10,12,15H,7-9H2,1H3,(H,19,20)
InChIKeyIQXIISJVQCOBSB-UHFFFAOYSA-N
XLogP0.82
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide
CID 103251288
(2R)-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 106932117
2-phenyl-3-(2-phenylethylamino)propanoic acid
CID 64564787
1-(4-fluorophenyl)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]ethanol
CID 63332212
2,2-dimethoxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 63696017
2-methoxy-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 106110175
ethyl 3-hydroxy-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]butanoate
CID 103251262
1-methoxy-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propan-2-ol
CID 63930079
2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid
CID 79231907
3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-phenylpropanoic acid
CID 106416924
N-methyl-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propanamide
CID 63332608
(2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 55202295

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoic acid (CID 64561158) is 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoic acid is Cn1cnnc1CCNCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoic acid?
The InChIKey is IQXIISJVQCOBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-18-10-16-17-13(18)7-8-15-9-12(14(19)20)11-5-3-2-4-6-11/h2-6,10,12,15H,7-9H2,1H3,(H,19,20).
What are the key properties of 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoic acid?
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 64561158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).