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

C18H15N3O2S — CID 135436065

IUPAC3-[(3-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2cccc(C(=O)c3ccccc3)c2)[nH]c1=O
InChIInChI=1S/C18H15N3O2S/c1-12-17(23)19-18(21-20-12)24-11-13-6-5-9-15(10-13)16(22)14-7-3-2-4-8-14/h2-10H,11H2,1H3,(H,19,21,23)
InChIKeyALLCVYUGXOUYMH-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.00
Rot. Bonds5

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

3-[(3-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135436065) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-[(3-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(3-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135436065
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name3-[(3-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2cccc(C(=O)c3ccccc3)c2)[nH]c1=O
InChIInChI=1S/C18H15N3O2S/c1-12-17(23)19-18(21-20-12)24-11-13-6-5-9-15(10-13)16(22)14-7-3-2-4-8-14/h2-10H,11H2,1H3,(H,19,21,23)
InChIKeyALLCVYUGXOUYMH-UHFFFAOYSA-N
XLogP3.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3-benzoylphenyl)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-[(3-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(3-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135436065) is 3-[(3-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(3-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(3-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(SCc2cccc(C(=O)c3ccccc3)c2)[nH]c1=O.
What is the InChIKey of 3-[(3-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is ALLCVYUGXOUYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-12-17(23)19-18(21-20-12)24-11-13-6-5-9-15(10-13)16(22)14-7-3-2-4-8-14/h2-10H,11H2,1H3,(H,19,21,23).
What are the key properties of 3-[(3-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(3-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 337.40 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135436065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).