6-methyl-3-[(E)-3-oxo-1,3-diphenylprop-1-enyl]sulfanyl-4H-1,2,4-triazin-5-one

C19H15N3O2S — CID 136715683

IUPAC6-methyl-3-[(E)-3-oxo-1,3-diphenylprop-1-enyl]sulfanyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(S/C(=C/C(=O)c2ccccc2)c2ccccc2)[nH]c1=O
InChIInChI=1S/C19H15N3O2S/c1-13-18(24)20-19(22-21-13)25-17(15-10-6-3-7-11-15)12-16(23)14-8-4-2-5-9-14/h2-12H,1H3,(H,20,22,24)/b17-12+
InChIKeySYDVVAOCZUEZLA-SFQUDFHCSA-N
MW349.42 g/mol
LogP3.49
Rot. Bonds5

About 6-methyl-3-[(E)-3-oxo-1,3-diphenylprop-1-enyl]sulfanyl-4H-1,2,4-triazin-5-one

6-methyl-3-[(E)-3-oxo-1,3-diphenylprop-1-enyl]sulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 136715683) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is 6-methyl-3-[(E)-3-oxo-1,3-diphenylprop-1-enyl]sulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-methyl-3-[(E)-3-oxo-1,3-diphenylprop-1-enyl]sulfanyl-4H-1,2,4-triazin-5-one
PubChem CID136715683
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Name6-methyl-3-[(E)-3-oxo-1,3-diphenylprop-1-enyl]sulfanyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(S/C(=C/C(=O)c2ccccc2)c2ccccc2)[nH]c1=O
InChIInChI=1S/C19H15N3O2S/c1-13-18(24)20-19(22-21-13)25-17(15-10-6-3-7-11-15)12-16(23)14-8-4-2-5-9-14/h2-12H,1H3,(H,20,22,24)/b17-12+
InChIKeySYDVVAOCZUEZLA-SFQUDFHCSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-methyl-3-[(E)-3-oxo-1,3-diphenylprop-1-enyl]sulfanyl-4H-1,2,4-triazin-5-one with MolForge

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Related Compounds

3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylacetamide
CID 135441944
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylpropanamide
CID 135417581
3-(4-chlorophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one
CID 71416462
6-methyl-3-[(E)-3-phenylprop-2-enyl]sulfanyl-4H-1,2,4-triazin-5-one
CID 135449345
(Z)-3-amino-1,3-diphenylprop-2-en-1-one
CID 5376383
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 135466668
carbon monoxide;(Z)-3-hydroxy-1-phenylbut-2-en-1-one;rhodium
CID 135473696
(Z)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 5376861
(E)-3-amino-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 21160961
sodium;3-amino-1,3-diphenylprop-2-en-1-one;hydride
CID 173426238
6-methyl-3-[2-(1-phenylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135541586

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[(E)-3-oxo-1,3-diphenylprop-1-enyl]sulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-methyl-3-[(E)-3-oxo-1,3-diphenylprop-1-enyl]sulfanyl-4H-1,2,4-triazin-5-one (CID 136715683) is 6-methyl-3-[(E)-3-oxo-1,3-diphenylprop-1-enyl]sulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-methyl-3-[(E)-3-oxo-1,3-diphenylprop-1-enyl]sulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-methyl-3-[(E)-3-oxo-1,3-diphenylprop-1-enyl]sulfanyl-4H-1,2,4-triazin-5-one is Cc1nnc(S/C(=C/C(=O)c2ccccc2)c2ccccc2)[nH]c1=O.
What is the InChIKey of 6-methyl-3-[(E)-3-oxo-1,3-diphenylprop-1-enyl]sulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is SYDVVAOCZUEZLA-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-13-18(24)20-19(22-21-13)25-17(15-10-6-3-7-11-15)12-16(23)14-8-4-2-5-9-14/h2-12H,1H3,(H,20,22,24)/b17-12+.
What are the key properties of 6-methyl-3-[(E)-3-oxo-1,3-diphenylprop-1-enyl]sulfanyl-4H-1,2,4-triazin-5-one?
6-methyl-3-[(E)-3-oxo-1,3-diphenylprop-1-enyl]sulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 349.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[(E)-3-oxo-1,3-diphenylprop-1-enyl]sulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136715683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).