(E)-3-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)prop-2-enoic acid

C12H8N4O2 — CID 2561818

IUPAC(E)-3-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc2c3ccccc3cnn12
InChIInChI=1S/C12H8N4O2/c17-11(18)6-5-10-14-15-12-9-4-2-1-3-8(9)7-13-16(10)12/h1-7H,(H,17,18)/b6-5+
InChIKeyNRSAJIMYAZUABV-AATRIKPKSA-N
MW240.22 g/mol
LogP1.38
Rot. Bonds2

About (E)-3-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)prop-2-enoic acid

(E)-3-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)prop-2-enoic acid (PubChem CID 2561818) has the molecular formula C12H8N4O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is (E)-3-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)prop-2-enoic acid
PubChem CID2561818
Molecular FormulaC12H8N4O2
Molecular Weight240.22 g/mol
Exact Mass240.06
IUPAC Name(E)-3-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnc2c3ccccc3cnn12
InChIInChI=1S/C12H8N4O2/c17-11(18)6-5-10-14-15-12-9-4-2-1-3-8(9)7-13-16(10)12/h1-7H,(H,17,18)/b6-5+
InChIKeyNRSAJIMYAZUABV-AATRIKPKSA-N
XLogP1.38
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)prop-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 (E)-3-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)prop-2-enoic acid (CID 2561818) is (E)-3-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)prop-2-enoic acid is O=C(O)/C=C/c1nnc2c3ccccc3cnn12.
What is the InChIKey of (E)-3-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)prop-2-enoic acid?
The InChIKey is NRSAJIMYAZUABV-AATRIKPKSA-N. The full InChI is InChI=1S/C12H8N4O2/c17-11(18)6-5-10-14-15-12-9-4-2-1-3-8(9)7-13-16(10)12/h1-7H,(H,17,18)/b6-5+.
What are the key properties of (E)-3-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)prop-2-enoic acid?
(E)-3-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)prop-2-enoic acid has a molecular weight of 240.22 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 2561818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).