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

C11H9Cl2N3OS — CID 135444804

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2ccc(Cl)cc2Cl)[nH]c1=O
InChIInChI=1S/C11H9Cl2N3OS/c1-6-10(17)14-11(16-15-6)18-5-7-2-3-8(12)4-9(7)13/h2-4H,5H2,1H3,(H,14,16,17)
InChIKeyJBHRBFPAOPVRHM-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.07
Rot. Bonds3

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

3-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135444804) has the molecular formula C11H9Cl2N3OS and a molecular weight of 302.19 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135444804
Molecular FormulaC11H9Cl2N3OS
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2ccc(Cl)cc2Cl)[nH]c1=O
InChIInChI=1S/C11H9Cl2N3OS/c1-6-10(17)14-11(16-15-6)18-5-7-2-3-8(12)4-9(7)13/h2-4H,5H2,1H3,(H,14,16,17)
InChIKeyJBHRBFPAOPVRHM-UHFFFAOYSA-N
XLogP3.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one 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 3-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135444804) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(SCc2ccc(Cl)cc2Cl)[nH]c1=O.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is JBHRBFPAOPVRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3OS/c1-6-10(17)14-11(16-15-6)18-5-7-2-3-8(12)4-9(7)13/h2-4H,5H2,1H3,(H,14,16,17).
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 302.19 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135444804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).