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

C9H8N4OS — CID 713886

IUPAC6-(2-aminophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNc1ccccc1-c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H8N4OS/c10-6-4-2-1-3-5(6)7-8(14)11-9(15)13-12-7/h1-4H,10H2,(H2,11,13,14,15)
InChIKeyTZQIBJNEKJDVAM-UHFFFAOYSA-N
MW220.26 g/mol
LogP1.08
Rot. Bonds1

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

6-(2-aminophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 713886) has the molecular formula C9H8N4OS and a molecular weight of 220.26 g/mol. Its IUPAC name is 6-(2-aminophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(2-aminophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID713886
Molecular FormulaC9H8N4OS
Molecular Weight220.26 g/mol
Exact Mass220.04
IUPAC Name6-(2-aminophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESNc1ccccc1-c1n[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H8N4OS/c10-6-4-2-1-3-5(6)7-8(14)11-9(15)13-12-7/h1-4H,10H2,(H2,11,13,14,15)
InChIKeyTZQIBJNEKJDVAM-UHFFFAOYSA-N
XLogP1.08
TPSA87.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-amino-5-sulfanyl-4H-1,2,4-triazol-4-yl)imino]-1,3-dihydro-2H-indol-2-one
CID 135512387
Acetamide, 2,2,2-trifluoro-N-(2-(2,3,4,5-tetrahydro-5-oxo-3-thioxo-1,2,4-triazin-6-yl)phenyl)-
CID 3000331
6-(2-amino-5-fluorophenyl)-3-sulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
CID 171347228
6-[5-fluoro-2-(methylamino)phenyl]-3-methylsulfanyl-3,4-dihydro-2H-1,2,4-triazin-5-one
CID 171356633
N-[2-(5-oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)phenyl]acetamide
CID 2894505
6-[5-bromo-2-(methylamino)phenyl]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 6497057
3-[(3-amino-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-1H-indol-2-one
CID 135408120
6-(2-amino-5-fluorophenyl)-2H-1,2,4-triazine-3,5-dione
CID 155812976
4-fluoro-N-[2-(5-oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)phenyl]benzamide
CID 4511544
N-carbamothioyl-2-[(3-fluorophenyl)hydrazinylidene]-3-imino-3-phenylpropanamide
CID 163600638
N-[2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)phenyl]acetamide
CID 155805008
6-(2-amino-5-bromophenyl)-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 715213

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 6-(2-aminophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 713886) is 6-(2-aminophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(2-aminophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(2-aminophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is Nc1ccccc1-c1n[nH]c(=S)[nH]c1=O.
What is the InChIKey of 6-(2-aminophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is TZQIBJNEKJDVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4OS/c10-6-4-2-1-3-5(6)7-8(14)11-9(15)13-12-7/h1-4H,10H2,(H2,11,13,14,15).
What are the key properties of 6-(2-aminophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one?
6-(2-aminophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 220.26 g/mol, XLogP of 1.08, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 713886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).