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

C11H10ClN3O — CID 2802009

IUPAC5-[(4-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazin-6-one
SMILESCc1n[nH]c(=O)c(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H10ClN3O/c1-7-13-10(11(16)15-14-7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,15,16)
InChIKeyJZASOAUWFYMLBZ-UHFFFAOYSA-N
MW235.67 g/mol
LogP1.72
Rot. Bonds2

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

5-[(4-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazin-6-one (PubChem CID 2802009) has the molecular formula C11H10ClN3O and a molecular weight of 235.67 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazin-6-one
PubChem CID2802009
Molecular FormulaC11H10ClN3O
Molecular Weight235.67 g/mol
Exact Mass235.05
IUPAC Name5-[(4-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazin-6-one
SMILESCc1n[nH]c(=O)c(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C11H10ClN3O/c1-7-13-10(11(16)15-14-7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,15,16)
InChIKeyJZASOAUWFYMLBZ-UHFFFAOYSA-N
XLogP1.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-Chlorophenyl)-4,5-Dihydropyridazin-3(2H)-One
CID 120990
(4-Chloro-phenyl)-acetic acid [1-(4-fluoro-phenyl)-ethylidene]-hydrazide
CID 5439289
N'-[(1E)-1-(4-chlorophenyl)ethylidene]cyclopentanecarbohydrazide
CID 25237608
N'-[1-(4-chlorophenyl)ethylidene]hexanohydrazide
CID 5720765
N'-[1-(4-chlorophenyl)ethylidene]cyclopropanecarbohydrazide
CID 9605883
trans-(1R,2R)-N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 73347855
2-[(4-Chlorophenyl)-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)methyl]propanedinitrile
CID 5239217
(R)-6-(4-chlorophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
CID 6541041
N'-[(E)-1-(4-chlorophenyl)ethylidene]-3-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)propanohydrazide
CID 9606309
3-(4-Chlorophenyl)-4,4-dimethyl-1H-pyrazol-5(4H)-one
CID 71576756
(4R)-3-(3,4-dichlorophenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 86273155
6-(4-chlorophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
CID 2830185

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazin-6-one?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazin-6-one (CID 2802009) is 5-[(4-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazin-6-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazin-6-one?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazin-6-one is Cc1n[nH]c(=O)c(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazin-6-one?
The InChIKey is JZASOAUWFYMLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O/c1-7-13-10(11(16)15-14-7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazin-6-one?
5-[(4-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazin-6-one has a molecular weight of 235.67 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 2802009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).