1,4-bis(prop-2-enyl)-1,2,4-triazinane-5,6-dione

C9H13N3O2 — CID 173425299

IUPAC1,4-bis(prop-2-enyl)-1,2,4-triazinane-5,6-dione
SMILESC=CCN1CNN(CC=C)C(=O)C1=O
InChIInChI=1S/C9H13N3O2/c1-3-5-11-7-10-12(6-4-2)9(14)8(11)13/h3-4,10H,1-2,5-7H2
InChIKeyKORBOQHWNVLDQU-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.51
Rot. Bonds4

About 1,4-bis(prop-2-enyl)-1,2,4-triazinane-5,6-dione

1,4-bis(prop-2-enyl)-1,2,4-triazinane-5,6-dione (PubChem CID 173425299) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1,4-bis(prop-2-enyl)-1,2,4-triazinane-5,6-dione.

Molecular Properties

Compound Name1,4-bis(prop-2-enyl)-1,2,4-triazinane-5,6-dione
PubChem CID173425299
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name1,4-bis(prop-2-enyl)-1,2,4-triazinane-5,6-dione
SMILESC=CCN1CNN(CC=C)C(=O)C1=O
InChIInChI=1S/C9H13N3O2/c1-3-5-11-7-10-12(6-4-2)9(14)8(11)13/h3-4,10H,1-2,5-7H2
InChIKeyKORBOQHWNVLDQU-UHFFFAOYSA-N
XLogP-0.51
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,4-bis(prop-2-enyl)-1,2,4-triazinane-5,6-dione 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 1,4-bis(prop-2-enyl)-1,2,4-triazinane-5,6-dione?
The IUPAC name of 1,4-bis(prop-2-enyl)-1,2,4-triazinane-5,6-dione (CID 173425299) is 1,4-bis(prop-2-enyl)-1,2,4-triazinane-5,6-dione.
What is the SMILES notation for 1,4-bis(prop-2-enyl)-1,2,4-triazinane-5,6-dione?
The canonical SMILES for 1,4-bis(prop-2-enyl)-1,2,4-triazinane-5,6-dione is C=CCN1CNN(CC=C)C(=O)C1=O.
What is the InChIKey of 1,4-bis(prop-2-enyl)-1,2,4-triazinane-5,6-dione?
The InChIKey is KORBOQHWNVLDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-3-5-11-7-10-12(6-4-2)9(14)8(11)13/h3-4,10H,1-2,5-7H2.
What are the key properties of 1,4-bis(prop-2-enyl)-1,2,4-triazinane-5,6-dione?
1,4-bis(prop-2-enyl)-1,2,4-triazinane-5,6-dione has a molecular weight of 195.22 g/mol, XLogP of -0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(prop-2-enyl)-1,2,4-triazinane-5,6-dione is sourced from PubChem (CID 173425299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).