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

C10H16N4O2 — CID 103248674

IUPAC3-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)c1nncn1C
InChIInChI=1S/C10H16N4O2/c1-7(4-9(15)16)5-11-8(2)10-13-12-6-14(10)3/h4,6,8,11H,5H2,1-3H3,(H,15,16)
InChIKeyHUKBOSXRJPYFBZ-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.50
Rot. Bonds5

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

3-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid (PubChem CID 103248674) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
PubChem CID103248674
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name3-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNC(C)c1nncn1C
InChIInChI=1S/C10H16N4O2/c1-7(4-9(15)16)5-11-8(2)10-13-12-6-14(10)3/h4,6,8,11H,5H2,1-3H3,(H,15,16)
InChIKeyHUKBOSXRJPYFBZ-UHFFFAOYSA-N
XLogP0.50
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid (CID 103248674) is 3-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid is CC(=CC(=O)O)CNC(C)c1nncn1C.
What is the InChIKey of 3-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
The InChIKey is HUKBOSXRJPYFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-7(4-9(15)16)5-11-8(2)10-13-12-6-14(10)3/h4,6,8,11H,5H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
3-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid has a molecular weight of 224.26 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103248674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).