1-(1,2,3-trimethyltriazinan-4-yl)prop-2-en-1-one

C9H17N3O — CID 141359485

IUPAC1-(1,2,3-trimethyltriazinan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CCN(C)N(C)N1C
InChIInChI=1S/C9H17N3O/c1-5-9(13)8-6-7-10(2)12(4)11(8)3/h5,8H,1,6-7H2,2-4H3
InChIKeyBIKGLPNDTBBMIW-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.14
Rot. Bonds2

About 1-(1,2,3-trimethyltriazinan-4-yl)prop-2-en-1-one

1-(1,2,3-trimethyltriazinan-4-yl)prop-2-en-1-one (PubChem CID 141359485) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-(1,2,3-trimethyltriazinan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1,2,3-trimethyltriazinan-4-yl)prop-2-en-1-one
PubChem CID141359485
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name1-(1,2,3-trimethyltriazinan-4-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CCN(C)N(C)N1C
InChIInChI=1S/C9H17N3O/c1-5-9(13)8-6-7-10(2)12(4)11(8)3/h5,8H,1,6-7H2,2-4H3
InChIKeyBIKGLPNDTBBMIW-UHFFFAOYSA-N
XLogP0.14
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1,2,3-trimethyltriazinan-4-yl)prop-2-en-1-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 1-(1,2,3-trimethyltriazinan-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(1,2,3-trimethyltriazinan-4-yl)prop-2-en-1-one (CID 141359485) is 1-(1,2,3-trimethyltriazinan-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1,2,3-trimethyltriazinan-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1,2,3-trimethyltriazinan-4-yl)prop-2-en-1-one is C=CC(=O)C1CCN(C)N(C)N1C.
What is the InChIKey of 1-(1,2,3-trimethyltriazinan-4-yl)prop-2-en-1-one?
The InChIKey is BIKGLPNDTBBMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-5-9(13)8-6-7-10(2)12(4)11(8)3/h5,8H,1,6-7H2,2-4H3.
What are the key properties of 1-(1,2,3-trimethyltriazinan-4-yl)prop-2-en-1-one?
1-(1,2,3-trimethyltriazinan-4-yl)prop-2-en-1-one has a molecular weight of 183.25 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-trimethyltriazinan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 141359485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).