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

C13H16N4OS — CID 135449260

IUPAC6-(2-aminophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCCCSc1nnc(-c2ccccc2N)c(=O)[nH]1
InChIInChI=1S/C13H16N4OS/c1-2-3-8-19-13-15-12(18)11(16-17-13)9-6-4-5-7-10(9)14/h4-7H,2-3,8,14H2,1H3,(H,15,17,18)
InChIKeyKPGCRNWZRXGTOK-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.31
Rot. Bonds5

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

6-(2-aminophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one (PubChem CID 135449260) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 6-(2-aminophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2-aminophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one
PubChem CID135449260
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name6-(2-aminophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one
SMILESCCCCSc1nnc(-c2ccccc2N)c(=O)[nH]1
InChIInChI=1S/C13H16N4OS/c1-2-3-8-19-13-15-12(18)11(16-17-13)9-6-4-5-7-10(9)14/h4-7H,2-3,8,14H2,1H3,(H,15,17,18)
InChIKeyKPGCRNWZRXGTOK-UHFFFAOYSA-N
XLogP2.31
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2-aminophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2-aminophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one (CID 135449260) is 6-(2-aminophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2-aminophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2-aminophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one is CCCCSc1nnc(-c2ccccc2N)c(=O)[nH]1.
What is the InChIKey of 6-(2-aminophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one?
The InChIKey is KPGCRNWZRXGTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-2-3-8-19-13-15-12(18)11(16-17-13)9-6-4-5-7-10(9)14/h4-7H,2-3,8,14H2,1H3,(H,15,17,18).
What are the key properties of 6-(2-aminophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one?
6-(2-aminophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one has a molecular weight of 276.37 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)-3-butylsulfanyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135449260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).