3,5-dibenzyl-1-(3,4-dichlorophenyl)-1,2,4-triazin-6-one

C23H17Cl2N3O — CID 175402521

IUPAC3,5-dibenzyl-1-(3,4-dichlorophenyl)-1,2,4-triazin-6-one
SMILESO=c1c(Cc2ccccc2)nc(Cc2ccccc2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H17Cl2N3O/c24-19-12-11-18(15-20(19)25)28-23(29)21(13-16-7-3-1-4-8-16)26-22(27-28)14-17-9-5-2-6-10-17/h1-12,15H,13-14H2
InChIKeyXEXHOSYTDGBYSV-UHFFFAOYSA-N
MW422.32 g/mol
LogP5.12
Rot. Bonds5

About 3,5-dibenzyl-1-(3,4-dichlorophenyl)-1,2,4-triazin-6-one

3,5-dibenzyl-1-(3,4-dichlorophenyl)-1,2,4-triazin-6-one (PubChem CID 175402521) has the molecular formula C23H17Cl2N3O and a molecular weight of 422.32 g/mol. Its IUPAC name is 3,5-dibenzyl-1-(3,4-dichlorophenyl)-1,2,4-triazin-6-one.

Molecular Properties

Compound Name3,5-dibenzyl-1-(3,4-dichlorophenyl)-1,2,4-triazin-6-one
PubChem CID175402521
Molecular FormulaC23H17Cl2N3O
Molecular Weight422.32 g/mol
Exact Mass421.07
IUPAC Name3,5-dibenzyl-1-(3,4-dichlorophenyl)-1,2,4-triazin-6-one
SMILESO=c1c(Cc2ccccc2)nc(Cc2ccccc2)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H17Cl2N3O/c24-19-12-11-18(15-20(19)25)28-23(29)21(13-16-7-3-1-4-8-16)26-22(27-28)14-17-9-5-2-6-10-17/h1-12,15H,13-14H2
InChIKeyXEXHOSYTDGBYSV-UHFFFAOYSA-N
XLogP5.12
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.32
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibenzyl-1-(3,4-dichlorophenyl)-1,2,4-triazin-6-one?
The IUPAC name of 3,5-dibenzyl-1-(3,4-dichlorophenyl)-1,2,4-triazin-6-one (CID 175402521) is 3,5-dibenzyl-1-(3,4-dichlorophenyl)-1,2,4-triazin-6-one.
What is the SMILES notation for 3,5-dibenzyl-1-(3,4-dichlorophenyl)-1,2,4-triazin-6-one?
The canonical SMILES for 3,5-dibenzyl-1-(3,4-dichlorophenyl)-1,2,4-triazin-6-one is O=c1c(Cc2ccccc2)nc(Cc2ccccc2)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,5-dibenzyl-1-(3,4-dichlorophenyl)-1,2,4-triazin-6-one?
The InChIKey is XEXHOSYTDGBYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2N3O/c24-19-12-11-18(15-20(19)25)28-23(29)21(13-16-7-3-1-4-8-16)26-22(27-28)14-17-9-5-2-6-10-17/h1-12,15H,13-14H2.
What are the key properties of 3,5-dibenzyl-1-(3,4-dichlorophenyl)-1,2,4-triazin-6-one?
3,5-dibenzyl-1-(3,4-dichlorophenyl)-1,2,4-triazin-6-one has a molecular weight of 422.32 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibenzyl-1-(3,4-dichlorophenyl)-1,2,4-triazin-6-one is sourced from PubChem (CID 175402521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).