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

C17H16N4OS — CID 135431162

IUPAC6-(2-aminophenyl)-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESCc1ccc(CSc2nnc(-c3ccccc3N)c(=O)[nH]2)cc1
InChIInChI=1S/C17H16N4OS/c1-11-6-8-12(9-7-11)10-23-17-19-16(22)15(20-21-17)13-4-2-3-5-14(13)18/h2-9H,10,18H2,1H3,(H,19,21,22)
InChIKeyKPGUJJUHYIGAGU-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.01
Rot. Bonds4

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

6-(2-aminophenyl)-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (PubChem CID 135431162) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 6-(2-aminophenyl)-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2-aminophenyl)-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
PubChem CID135431162
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name6-(2-aminophenyl)-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
SMILESCc1ccc(CSc2nnc(-c3ccccc3N)c(=O)[nH]2)cc1
InChIInChI=1S/C17H16N4OS/c1-11-6-8-12(9-7-11)10-23-17-19-16(22)15(20-21-17)13-4-2-3-5-14(13)18/h2-9H,10,18H2,1H3,(H,19,21,22)
InChIKeyKPGUJJUHYIGAGU-UHFFFAOYSA-N
XLogP3.01
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-{2-[5-Hydroxy-3-(pentylsulfanyl)-1,2,4-triazin-6-YL]phenyl}acetamide
CID 135460602
N-{2-[3-(allylthio)-5-hydroxy-1,2,4-triazin-6-yl]phenyl}propanamide
CID 135406746
N-{2-[5-hydroxy-3-(methylsulfanyl)-1,2,4-triazin-6-yl]phenyl}butanamide
CID 135427605
6-(2-Aminophenyl)-3-(propylthio)-1,2,4-triazin-5(4H)-one
CID 135449242
2-{[4-amino-6-(4-methylbenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}-N-phenylacetamide
CID 18580758
N-{2-[3-(ethylsulfanyl)-5-hydroxy-1,2,4-triazin-6-yl]phenyl}propanamide
CID 135428287
N-{2-[3-(ethylthio)-5-hydroxy-1,2,4-triazin-6-yl]phenyl}acetamide
CID 135467358
6-(2-aminophenyl)-3-(ethylthio)-1,2,4-triazin-5(4H)-one
CID 135470833
6-(2-Aminophenyl)-3-(heptylthio)-1,2,4-triazin-5-ol
CID 135472747
6-(2-aminophenyl)-3-(pentylsulfanyl)-1,2,4-triazin-5(2H)-one
CID 135478952
2-[(6-benzyl-5-hydroxy-1,2,4-triazin-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 135656482
N-(2,6-dimethylphenyl)-2-((6-(4-methylbenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)acetamide
CID 135686542

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2-aminophenyl)-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one (CID 135431162) is 6-(2-aminophenyl)-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2-aminophenyl)-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2-aminophenyl)-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is Cc1ccc(CSc2nnc(-c3ccccc3N)c(=O)[nH]2)cc1.
What is the InChIKey of 6-(2-aminophenyl)-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
The InChIKey is KPGUJJUHYIGAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-11-6-8-12(9-7-11)10-23-17-19-16(22)15(20-21-17)13-4-2-3-5-14(13)18/h2-9H,10,18H2,1H3,(H,19,21,22).
What are the key properties of 6-(2-aminophenyl)-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one?
6-(2-aminophenyl)-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one has a molecular weight of 324.41 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135431162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).