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

C9H14N4O2 — CID 103248672

IUPAC(E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
SMILESCC(NC/C=C/C(=O)O)c1nncn1C
InChIInChI=1S/C9H14N4O2/c1-7(9-12-11-6-13(9)2)10-5-3-4-8(14)15/h3-4,6-7,10H,5H2,1-2H3,(H,14,15)/b4-3+
InChIKeyOXEBNHIHSIEMOS-ONEGZZNKSA-N
MW210.24 g/mol
LogP0.11
Rot. Bonds5

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

(E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid (PubChem CID 103248672) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is (E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
PubChem CID103248672
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name(E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid
SMILESCC(NC/C=C/C(=O)O)c1nncn1C
InChIInChI=1S/C9H14N4O2/c1-7(9-12-11-6-13(9)2)10-5-3-4-8(14)15/h3-4,6-7,10H,5H2,1-2H3,(H,14,15)/b4-3+
InChIKeyOXEBNHIHSIEMOS-ONEGZZNKSA-N
XLogP0.11
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 50.11
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 (E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid (CID 103248672) is (E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid is CC(NC/C=C/C(=O)O)c1nncn1C.
What is the InChIKey of (E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
The InChIKey is OXEBNHIHSIEMOS-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-7(9-12-11-6-13(9)2)10-5-3-4-8(14)15/h3-4,6-7,10H,5H2,1-2H3,(H,14,15)/b4-3+.
What are the key properties of (E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid?
(E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid has a molecular weight of 210.24 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103248672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).