6-(2-aminophenyl)-3-benzylsulfanyl-4H-1,2,4-triazin-5-one

C16H14N4OS — CID 135468281

IUPAC6-(2-aminophenyl)-3-benzylsulfanyl-4H-1,2,4-triazin-5-one
SMILESNc1ccccc1-c1nnc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C16H14N4OS/c17-13-9-5-4-8-12(13)14-15(21)18-16(20-19-14)22-10-11-6-2-1-3-7-11/h1-9H,10,17H2,(H,18,20,21)
InChIKeyIISRTHZLTGBVMU-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.71
Rot. Bonds4

About 6-(2-aminophenyl)-3-benzylsulfanyl-4H-1,2,4-triazin-5-one

6-(2-aminophenyl)-3-benzylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135468281) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is 6-(2-aminophenyl)-3-benzylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2-aminophenyl)-3-benzylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135468281
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name6-(2-aminophenyl)-3-benzylsulfanyl-4H-1,2,4-triazin-5-one
SMILESNc1ccccc1-c1nnc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C16H14N4OS/c17-13-9-5-4-8-12(13)14-15(21)18-16(20-19-14)22-10-11-6-2-1-3-7-11/h1-9H,10,17H2,(H,18,20,21)
InChIKeyIISRTHZLTGBVMU-UHFFFAOYSA-N
XLogP2.71
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)-3-benzylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2-aminophenyl)-3-benzylsulfanyl-4H-1,2,4-triazin-5-one (CID 135468281) is 6-(2-aminophenyl)-3-benzylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2-aminophenyl)-3-benzylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2-aminophenyl)-3-benzylsulfanyl-4H-1,2,4-triazin-5-one is Nc1ccccc1-c1nnc(SCc2ccccc2)[nH]c1=O.
What is the InChIKey of 6-(2-aminophenyl)-3-benzylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is IISRTHZLTGBVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c17-13-9-5-4-8-12(13)14-15(21)18-16(20-19-14)22-10-11-6-2-1-3-7-11/h1-9H,10,17H2,(H,18,20,21).
What are the key properties of 6-(2-aminophenyl)-3-benzylsulfanyl-4H-1,2,4-triazin-5-one?
6-(2-aminophenyl)-3-benzylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 310.38 g/mol, XLogP of 2.71, 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-benzylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135468281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).