6-(4-chlorophenyl)-3-(2,2-dimethylpropoxy)-5-(4-propylphenyl)-1,2,4-triazine

C23H26ClN3O — CID 21440987

IUPAC6-(4-chlorophenyl)-3-(2,2-dimethylpropoxy)-5-(4-propylphenyl)-1,2,4-triazine
SMILESCCCc1ccc(-c2nc(OCC(C)(C)C)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN3O/c1-5-6-16-7-9-17(10-8-16)20-21(18-11-13-19(24)14-12-18)26-27-22(25-20)28-15-23(2,3)4/h7-14H,5-6,15H2,1-4H3
InChIKeyKEEXHNAAZPEPCO-UHFFFAOYSA-N
MW395.93 g/mol
LogP6.24
Rot. Bonds6

About 6-(4-chlorophenyl)-3-(2,2-dimethylpropoxy)-5-(4-propylphenyl)-1,2,4-triazine

6-(4-chlorophenyl)-3-(2,2-dimethylpropoxy)-5-(4-propylphenyl)-1,2,4-triazine (PubChem CID 21440987) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-(2,2-dimethylpropoxy)-5-(4-propylphenyl)-1,2,4-triazine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-(2,2-dimethylpropoxy)-5-(4-propylphenyl)-1,2,4-triazine
PubChem CID21440987
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC Name6-(4-chlorophenyl)-3-(2,2-dimethylpropoxy)-5-(4-propylphenyl)-1,2,4-triazine
SMILESCCCc1ccc(-c2nc(OCC(C)(C)C)nnc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H26ClN3O/c1-5-6-16-7-9-17(10-8-16)20-21(18-11-13-19(24)14-12-18)26-27-22(25-20)28-15-23(2,3)4/h7-14H,5-6,15H2,1-4H3
InChIKeyKEEXHNAAZPEPCO-UHFFFAOYSA-N
XLogP6.24
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(4-chlorophenyl)-3-(2,2-dimethylpropoxy)-5-(4-propylphenyl)-1,2,4-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 6-(4-chlorophenyl)-3-(2,2-dimethylpropoxy)-5-(4-propylphenyl)-1,2,4-triazine?
The IUPAC name of 6-(4-chlorophenyl)-3-(2,2-dimethylpropoxy)-5-(4-propylphenyl)-1,2,4-triazine (CID 21440987) is 6-(4-chlorophenyl)-3-(2,2-dimethylpropoxy)-5-(4-propylphenyl)-1,2,4-triazine.
What is the SMILES notation for 6-(4-chlorophenyl)-3-(2,2-dimethylpropoxy)-5-(4-propylphenyl)-1,2,4-triazine?
The canonical SMILES for 6-(4-chlorophenyl)-3-(2,2-dimethylpropoxy)-5-(4-propylphenyl)-1,2,4-triazine is CCCc1ccc(-c2nc(OCC(C)(C)C)nnc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-(2,2-dimethylpropoxy)-5-(4-propylphenyl)-1,2,4-triazine?
The InChIKey is KEEXHNAAZPEPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O/c1-5-6-16-7-9-17(10-8-16)20-21(18-11-13-19(24)14-12-18)26-27-22(25-20)28-15-23(2,3)4/h7-14H,5-6,15H2,1-4H3.
What are the key properties of 6-(4-chlorophenyl)-3-(2,2-dimethylpropoxy)-5-(4-propylphenyl)-1,2,4-triazine?
6-(4-chlorophenyl)-3-(2,2-dimethylpropoxy)-5-(4-propylphenyl)-1,2,4-triazine has a molecular weight of 395.93 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-(2,2-dimethylpropoxy)-5-(4-propylphenyl)-1,2,4-triazine is sourced from PubChem (CID 21440987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).