2,4,6-tris(4-methoxybut-2-ynoxy)-1,3,5-triazine

C18H21N3O6 — CID 59046668

IUPAC2,4,6-tris(4-methoxybut-2-ynoxy)-1,3,5-triazine
SMILESCOCC#CCOc1nc(OCC#CCOC)nc(OCC#CCOC)n1
InChIInChI=1S/C18H21N3O6/c1-22-10-4-7-13-25-16-19-17(26-14-8-5-11-23-2)21-18(20-16)27-15-9-6-12-24-3/h10-15H2,1-3H3
InChIKeyBSRVPMCSJIIDFG-UHFFFAOYSA-N
MW375.38 g/mol
LogP-0.04
Rot. Bonds9

About 2,4,6-tris(4-methoxybut-2-ynoxy)-1,3,5-triazine

2,4,6-tris(4-methoxybut-2-ynoxy)-1,3,5-triazine (PubChem CID 59046668) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2,4,6-tris(4-methoxybut-2-ynoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(4-methoxybut-2-ynoxy)-1,3,5-triazine
PubChem CID59046668
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name2,4,6-tris(4-methoxybut-2-ynoxy)-1,3,5-triazine
SMILESCOCC#CCOc1nc(OCC#CCOC)nc(OCC#CCOC)n1
InChIInChI=1S/C18H21N3O6/c1-22-10-4-7-13-25-16-19-17(26-14-8-5-11-23-2)21-18(20-16)27-15-9-6-12-24-3/h10-15H2,1-3H3
InChIKeyBSRVPMCSJIIDFG-UHFFFAOYSA-N
XLogP-0.04
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,4,6-tris(4-methoxybut-2-ynoxy)-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 2,4,6-tris(4-methoxybut-2-ynoxy)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(4-methoxybut-2-ynoxy)-1,3,5-triazine (CID 59046668) is 2,4,6-tris(4-methoxybut-2-ynoxy)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(4-methoxybut-2-ynoxy)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(4-methoxybut-2-ynoxy)-1,3,5-triazine is COCC#CCOc1nc(OCC#CCOC)nc(OCC#CCOC)n1.
What is the InChIKey of 2,4,6-tris(4-methoxybut-2-ynoxy)-1,3,5-triazine?
The InChIKey is BSRVPMCSJIIDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-22-10-4-7-13-25-16-19-17(26-14-8-5-11-23-2)21-18(20-16)27-15-9-6-12-24-3/h10-15H2,1-3H3.
What are the key properties of 2,4,6-tris(4-methoxybut-2-ynoxy)-1,3,5-triazine?
2,4,6-tris(4-methoxybut-2-ynoxy)-1,3,5-triazine has a molecular weight of 375.38 g/mol, XLogP of -0.04, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(4-methoxybut-2-ynoxy)-1,3,5-triazine is sourced from PubChem (CID 59046668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).