(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one

C7H9N3O — CID 58503750

IUPAC(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one
SMILESCC(=O)/C=C/n1cnc(C)n1
InChIInChI=1S/C7H9N3O/c1-6(11)3-4-10-5-8-7(2)9-10/h3-5H,1-2H3/b4-3+
InChIKeyITQNGMVFLOYUGD-ONEGZZNKSA-N
MW151.17 g/mol
LogP0.65
Rot. Bonds2

About (E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one

(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one (PubChem CID 58503750) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is (E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one
PubChem CID58503750
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one
SMILESCC(=O)/C=C/n1cnc(C)n1
InChIInChI=1S/C7H9N3O/c1-6(11)3-4-10-5-8-7(2)9-10/h3-5H,1-2H3/b4-3+
InChIKeyITQNGMVFLOYUGD-ONEGZZNKSA-N
XLogP0.65
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one 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)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one (CID 58503750) is (E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one is CC(=O)/C=C/n1cnc(C)n1.
What is the InChIKey of (E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one?
The InChIKey is ITQNGMVFLOYUGD-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H9N3O/c1-6(11)3-4-10-5-8-7(2)9-10/h3-5H,1-2H3/b4-3+.
What are the key properties of (E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one?
(E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one has a molecular weight of 151.17 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methyl-1,2,4-triazol-1-yl)but-3-en-2-one is sourced from PubChem (CID 58503750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).