3-[3-(4-methylphenoxy)propylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one

C19H19N3O2S — CID 136687724

IUPAC3-[3-(4-methylphenoxy)propylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESCc1ccc(OCCCSc2nnc(-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C19H19N3O2S/c1-14-8-10-16(11-9-14)24-12-5-13-25-19-20-18(23)17(21-22-19)15-6-3-2-4-7-15/h2-4,6-11H,5,12-13H2,1H3,(H,20,22,23)
InChIKeyKWDWQKCIWYDROF-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.70
Rot. Bonds7

About 3-[3-(4-methylphenoxy)propylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one

3-[3-(4-methylphenoxy)propylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one (PubChem CID 136687724) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 3-[3-(4-methylphenoxy)propylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[3-(4-methylphenoxy)propylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
PubChem CID136687724
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name3-[3-(4-methylphenoxy)propylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
SMILESCc1ccc(OCCCSc2nnc(-c3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C19H19N3O2S/c1-14-8-10-16(11-9-14)24-12-5-13-25-19-20-18(23)17(21-22-19)15-6-3-2-4-7-15/h2-4,6-11H,5,12-13H2,1H3,(H,20,22,23)
InChIKeyKWDWQKCIWYDROF-UHFFFAOYSA-N
XLogP3.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-methylphenoxy)propylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135893095
3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one
CID 135629888
3-[[6-(4-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanoic acid
CID 136923244
2-[3-(4-methylphenoxy)propylsulfanyl]-4-(phenoxymethyl)-1H-pyrimidin-6-one
CID 136687452
1-methyl-4-(3-phenoxypropylsulfanyl)benzene
CID 101473758
3-[(3-methoxyphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136687810
2-[4-(4-chlorophenoxy)butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135552431
2-[3-(4-ethylphenoxy)propylsulfanyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 23411570
N-(2-methoxy-4-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996870
2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 135996871
N,N-diethyl-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 135996837
4-amino-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-phenyl-1H-pyrimidin-6-one
CID 135415843

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenoxy)propylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[3-(4-methylphenoxy)propylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one (CID 136687724) is 3-[3-(4-methylphenoxy)propylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[3-(4-methylphenoxy)propylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[3-(4-methylphenoxy)propylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one is Cc1ccc(OCCCSc2nnc(-c3ccccc3)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[3-(4-methylphenoxy)propylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one?
The InChIKey is KWDWQKCIWYDROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-14-8-10-16(11-9-14)24-12-5-13-25-19-20-18(23)17(21-22-19)15-6-3-2-4-7-15/h2-4,6-11H,5,12-13H2,1H3,(H,20,22,23).
What are the key properties of 3-[3-(4-methylphenoxy)propylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one?
3-[3-(4-methylphenoxy)propylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one has a molecular weight of 353.45 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenoxy)propylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136687724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).