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

C18H15N3O2S — CID 135450371

IUPAC3-[(4-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2ccc(C(=O)c3ccccc3)cc2)[nH]c1=O
InChIInChI=1S/C18H15N3O2S/c1-12-17(23)19-18(21-20-12)24-11-13-7-9-15(10-8-13)16(22)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,21,23)
InChIKeyONRBSYOQVZKDBL-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.00
Rot. Bonds5

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

3-[(4-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135450371) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-[(4-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(4-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135450371
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name3-[(4-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(SCc2ccc(C(=O)c3ccccc3)cc2)[nH]c1=O
InChIInChI=1S/C18H15N3O2S/c1-12-17(23)19-18(21-20-12)24-11-13-7-9-15(10-8-13)16(22)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,21,23)
InChIKeyONRBSYOQVZKDBL-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(4-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135450371) is 3-[(4-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(4-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(4-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(SCc2ccc(C(=O)c3ccccc3)cc2)[nH]c1=O.
What is the InChIKey of 3-[(4-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is ONRBSYOQVZKDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-12-17(23)19-18(21-20-12)24-11-13-7-9-15(10-8-13)16(22)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,21,23).
What are the key properties of 3-[(4-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[(4-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-[(4-benzoylphenyl)methylsulfanyl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135450371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).