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

C11H9ClFN3OS — CID 135516964

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2c(F)cccc2Cl)[nH]c1=O
InChIInChI=1S/C11H9ClFN3OS/c1-6-10(17)14-11(16-15-6)18-5-7-8(12)3-2-4-9(7)13/h2-4H,5H2,1H3,(H,14,16,17)
InChIKeyONIHUWILFJEKNQ-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.56
Rot. Bonds3

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

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135516964) has the molecular formula C11H9ClFN3OS and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135516964
Molecular FormulaC11H9ClFN3OS
Molecular Weight285.73 g/mol
Exact Mass285.01
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2c(F)cccc2Cl)[nH]c1=O
InChIInChI=1S/C11H9ClFN3OS/c1-6-10(17)14-11(16-15-6)18-5-7-8(12)3-2-4-9(7)13/h2-4H,5H2,1H3,(H,14,16,17)
InChIKeyONIHUWILFJEKNQ-UHFFFAOYSA-N
XLogP2.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Amino-3-[(3-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
CID 3437128
4-Amino-3-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
CID 7196692
7-[(2-Chlorophenyl)methylsulfanyl]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 7197242
3-((2,4-dichlorobenzyl)thio)-6-methyl-1,2,4-triazin-5(4H)-one
CID 135444804
6-Methyl-3-phenethylsulfanyl-2H-[1,2,4]triazin-5-one
CID 135399067
3-(Benzylsulfanyl)-6-methyl-1,2,4-triazin-5-ol
CID 135408457
4-Amino-3-[(2,6-dichlorophenyl)methylsulfanyl]-6-methyl-1,2,4-triazin-5-one
CID 3475101
1,2,4-Triazin-5(4H)-one, 3-[[(4-fluorophenyl)methyl]thio]-6-methyl-
CID 135402351
2-((2-chloro-6-fluorobenzyl)thio)-5-ethyl-6-methylpyrimidin-4(3H)-one
CID 135442425
6-methyl-3-((4-(trifluoromethyl)benzyl)thio)-1,2,4-triazin-5(4H)-one
CID 135831437
1,2,4-Triazin-5(4H)-one, 3-[[(3,4-dichlorophenyl)methyl]thio]-6-methyl-
CID 135429739
2-[(2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 135561892

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135516964) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(SCc2c(F)cccc2Cl)[nH]c1=O.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is ONIHUWILFJEKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3OS/c1-6-10(17)14-11(16-15-6)18-5-7-8(12)3-2-4-9(7)13/h2-4H,5H2,1H3,(H,14,16,17).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 285.73 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135516964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).