3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

C11H12N4O2S — CID 114001437

IUPAC3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1ccccc1N
InChIInChI=1S/C11H12N4O2S/c1-15-11(13-9(16)10(17)14-15)18-6-7-4-2-3-5-8(7)12/h2-5H,6,12H2,1H3,(H,14,17)
InChIKeyGBXAUHGSDKNVGA-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.34
Rot. Bonds3

About 3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione

3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 114001437) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID114001437
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCn1[nH]c(=O)c(=O)nc1SCc1ccccc1N
InChIInChI=1S/C11H12N4O2S/c1-15-11(13-9(16)10(17)14-15)18-6-7-4-2-3-5-8(7)12/h2-5H,6,12H2,1H3,(H,14,17)
InChIKeyGBXAUHGSDKNVGA-UHFFFAOYSA-N
XLogP0.34
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione 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 3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 114001437) is 3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is Cn1[nH]c(=O)c(=O)nc1SCc1ccccc1N.
What is the InChIKey of 3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is GBXAUHGSDKNVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-15-11(13-9(16)10(17)14-15)18-6-7-4-2-3-5-8(7)12/h2-5H,6,12H2,1H3,(H,14,17).
What are the key properties of 3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 264.31 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-aminophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 114001437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).