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

C17H16N4OS — CID 136923271

IUPAC3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one
SMILESNc1ccc(CSc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C17H16N4OS/c18-14-8-6-13(7-9-14)11-23-17-19-16(22)15(20-21-17)10-12-4-2-1-3-5-12/h1-9H,10-11,18H2,(H,19,21,22)
InChIKeyMGWKVQYSWCKPHT-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.63
Rot. Bonds5

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

3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one (PubChem CID 136923271) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one
PubChem CID136923271
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one
SMILESNc1ccc(CSc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1
InChIInChI=1S/C17H16N4OS/c18-14-8-6-13(7-9-14)11-23-17-19-16(22)15(20-21-17)10-12-4-2-1-3-5-12/h1-9H,10-11,18H2,(H,19,21,22)
InChIKeyMGWKVQYSWCKPHT-UHFFFAOYSA-N
XLogP2.63
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one
CID 135656487
6-[(4-methoxyphenyl)methyl]-3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 135561373
6-(2-aminophenyl)-3-[(4-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 135431162
6-benzyl-3-hydrazinyl-4H-1,2,4-triazin-5-one
CID 135408009
4-[2-[(6-benzyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]ethoxy]benzoic acid
CID 136923357
2-benzylsulfanyl-5-[(4-fluorophenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 46707171
3-benzylsulfanyl-6-[(E)-2-(4-fluorophenyl)ethenyl]-4H-1,2,4-triazin-5-one
CID 135524583
3-[(4-benzoylphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135629949
2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136923254
2-[[6-[(4-ethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-phenylacetamide
CID 135686517
5-benzyl-2-[(4-chlorophenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 17019865
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one (CID 136923271) is 3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one is Nc1ccc(CSc2nnc(Cc3ccccc3)c(=O)[nH]2)cc1.
What is the InChIKey of 3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one?
The InChIKey is MGWKVQYSWCKPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c18-14-8-6-13(7-9-14)11-23-17-19-16(22)15(20-21-17)10-12-4-2-1-3-5-12/h1-9H,10-11,18H2,(H,19,21,22).
What are the key properties of 3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one?
3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one has a molecular weight of 324.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methylsulfanyl]-6-benzyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136923271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).