1-buta-1,3-dienyl-2H-1,3,5-triazine

C7H9N3 — CID 87113571

IUPAC1-buta-1,3-dienyl-2H-1,3,5-triazine
SMILESC=CC=CN1C=NC=NC1
InChIInChI=1S/C7H9N3/c1-2-3-4-10-6-8-5-9-7-10/h2-6H,1,7H2
InChIKeyFPAKMTXUBMZECX-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.02
Rot. Bonds2

About 1-buta-1,3-dienyl-2H-1,3,5-triazine

1-buta-1,3-dienyl-2H-1,3,5-triazine (PubChem CID 87113571) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 1-buta-1,3-dienyl-2H-1,3,5-triazine.

Molecular Properties

Compound Name1-buta-1,3-dienyl-2H-1,3,5-triazine
PubChem CID87113571
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name1-buta-1,3-dienyl-2H-1,3,5-triazine
SMILESC=CC=CN1C=NC=NC1
InChIInChI=1S/C7H9N3/c1-2-3-4-10-6-8-5-9-7-10/h2-6H,1,7H2
InChIKeyFPAKMTXUBMZECX-UHFFFAOYSA-N
XLogP1.02
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-buta-1,3-dienyl-2H-1,3,5-triazine 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 1-buta-1,3-dienyl-2H-1,3,5-triazine?
The IUPAC name of 1-buta-1,3-dienyl-2H-1,3,5-triazine (CID 87113571) is 1-buta-1,3-dienyl-2H-1,3,5-triazine.
What is the SMILES notation for 1-buta-1,3-dienyl-2H-1,3,5-triazine?
The canonical SMILES for 1-buta-1,3-dienyl-2H-1,3,5-triazine is C=CC=CN1C=NC=NC1.
What is the InChIKey of 1-buta-1,3-dienyl-2H-1,3,5-triazine?
The InChIKey is FPAKMTXUBMZECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c1-2-3-4-10-6-8-5-9-7-10/h2-6H,1,7H2.
What are the key properties of 1-buta-1,3-dienyl-2H-1,3,5-triazine?
1-buta-1,3-dienyl-2H-1,3,5-triazine has a molecular weight of 135.17 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dienyl-2H-1,3,5-triazine is sourced from PubChem (CID 87113571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).