5-(2-chlorophenyl)-6-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazin-3-one

C18H17ClN4O — CID 3051985

IUPAC5-(2-chlorophenyl)-6-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazin-3-one
SMILESCN(C)c1ccc(-c2nn(C)c(=O)nc2-c2ccccc2Cl)cc1
InChIInChI=1S/C18H17ClN4O/c1-22(2)13-10-8-12(9-11-13)16-17(20-18(24)23(3)21-16)14-6-4-5-7-15(14)19/h4-11H,1-3H3
InChIKeyIYRHVCFRUVIDGW-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.23
Rot. Bonds3

About 5-(2-chlorophenyl)-6-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazin-3-one

5-(2-chlorophenyl)-6-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazin-3-one (PubChem CID 3051985) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-6-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-6-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazin-3-one
PubChem CID3051985
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name5-(2-chlorophenyl)-6-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazin-3-one
SMILESCN(C)c1ccc(-c2nn(C)c(=O)nc2-c2ccccc2Cl)cc1
InChIInChI=1S/C18H17ClN4O/c1-22(2)13-10-8-12(9-11-13)16-17(20-18(24)23(3)21-16)14-6-4-5-7-15(14)19/h4-11H,1-3H3
InChIKeyIYRHVCFRUVIDGW-UHFFFAOYSA-N
XLogP3.23
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-6-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazin-3-one?
The IUPAC name of 5-(2-chlorophenyl)-6-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazin-3-one (CID 3051985) is 5-(2-chlorophenyl)-6-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazin-3-one.
What is the SMILES notation for 5-(2-chlorophenyl)-6-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazin-3-one?
The canonical SMILES for 5-(2-chlorophenyl)-6-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazin-3-one is CN(C)c1ccc(-c2nn(C)c(=O)nc2-c2ccccc2Cl)cc1.
What is the InChIKey of 5-(2-chlorophenyl)-6-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazin-3-one?
The InChIKey is IYRHVCFRUVIDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-22(2)13-10-8-12(9-11-13)16-17(20-18(24)23(3)21-16)14-6-4-5-7-15(14)19/h4-11H,1-3H3.
What are the key properties of 5-(2-chlorophenyl)-6-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazin-3-one?
5-(2-chlorophenyl)-6-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazin-3-one has a molecular weight of 340.81 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-6-[4-(dimethylamino)phenyl]-2-methyl-1,2,4-triazin-3-one is sourced from PubChem (CID 3051985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).