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

C9H14N4O2 — CID 103248632

IUPAC3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNCc1nncn1C
InChIInChI=1S/C9H14N4O2/c1-7(3-9(14)15)4-10-5-8-12-11-6-13(8)2/h3,6,10H,4-5H2,1-2H3,(H,14,15)
InChIKeyIDJLYNRUDRAKTJ-UHFFFAOYSA-N
MW210.24 g/mol
LogP-0.06
Rot. Bonds5

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

3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid (PubChem CID 103248632) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid
PubChem CID103248632
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Name3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid
SMILESCC(=CC(=O)O)CNCc1nncn1C
InChIInChI=1S/C9H14N4O2/c1-7(3-9(14)15)4-10-5-8-12-11-6-13(8)2/h3,6,10H,4-5H2,1-2H3,(H,14,15)
InChIKeyIDJLYNRUDRAKTJ-UHFFFAOYSA-N
XLogP-0.06
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 ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid (CID 103248632) is 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid is CC(=CC(=O)O)CNCc1nncn1C.
What is the InChIKey of 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid?
The InChIKey is IDJLYNRUDRAKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-7(3-9(14)15)4-10-5-8-12-11-6-13(8)2/h3,6,10H,4-5H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid?
3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid has a molecular weight of 210.24 g/mol, XLogP of -0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]but-2-enoic acid is sourced from PubChem (CID 103248632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).