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

C10H16N4O2 — CID 103248638

IUPAC2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid
SMILESCCC(=CCNCc1nncn1C)C(=O)O
InChIInChI=1S/C10H16N4O2/c1-3-8(10(15)16)4-5-11-6-9-13-12-7-14(9)2/h4,7,11H,3,5-6H2,1-2H3,(H,15,16)
InChIKeyVAQMFXQAWJJPJD-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.33
Rot. Bonds6

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

2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid (PubChem CID 103248638) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid
PubChem CID103248638
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid
SMILESCCC(=CCNCc1nncn1C)C(=O)O
InChIInChI=1S/C10H16N4O2/c1-3-8(10(15)16)4-5-11-6-9-13-12-7-14(9)2/h4,7,11H,3,5-6H2,1-2H3,(H,15,16)
InChIKeyVAQMFXQAWJJPJD-UHFFFAOYSA-N
XLogP0.33
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid (CID 103248638) is 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid is CCC(=CCNCc1nncn1C)C(=O)O.
What is the InChIKey of 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid?
The InChIKey is VAQMFXQAWJJPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-3-8(10(15)16)4-5-11-6-9-13-12-7-14(9)2/h4,7,11H,3,5-6H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid?
2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid has a molecular weight of 224.26 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 103248638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).