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

C9H8N4OS — CID 71384256

IUPAC5-(2-aminophenyl)-3-sulfanylidene-1,2-dihydro-1,2,4-triazin-6-one
SMILESNc1ccccc1-c1nc(=S)[nH][nH]c1=O
InChIInChI=1S/C9H8N4OS/c10-6-4-2-1-3-5(6)7-8(14)12-13-9(15)11-7/h1-4H,10H2,(H,12,14)(H,11,13,15)
InChIKeyZWQSXSHLQIIWDV-UHFFFAOYSA-N
MW220.26 g/mol
LogP1.08
Rot. Bonds1

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

5-(2-aminophenyl)-3-sulfanylidene-1,2-dihydro-1,2,4-triazin-6-one (PubChem CID 71384256) has the molecular formula C9H8N4OS and a molecular weight of 220.26 g/mol. Its IUPAC name is 5-(2-aminophenyl)-3-sulfanylidene-1,2-dihydro-1,2,4-triazin-6-one.

Molecular Properties

Compound Name5-(2-aminophenyl)-3-sulfanylidene-1,2-dihydro-1,2,4-triazin-6-one
PubChem CID71384256
Molecular FormulaC9H8N4OS
Molecular Weight220.26 g/mol
Exact Mass220.04
IUPAC Name5-(2-aminophenyl)-3-sulfanylidene-1,2-dihydro-1,2,4-triazin-6-one
SMILESNc1ccccc1-c1nc(=S)[nH][nH]c1=O
InChIInChI=1S/C9H8N4OS/c10-6-4-2-1-3-5(6)7-8(14)12-13-9(15)11-7/h1-4H,10H2,(H,12,14)(H,11,13,15)
InChIKeyZWQSXSHLQIIWDV-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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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminophenyl)-3-sulfanylidene-1,2-dihydro-1,2,4-triazin-6-one?
The IUPAC name of 5-(2-aminophenyl)-3-sulfanylidene-1,2-dihydro-1,2,4-triazin-6-one (CID 71384256) is 5-(2-aminophenyl)-3-sulfanylidene-1,2-dihydro-1,2,4-triazin-6-one.
What is the SMILES notation for 5-(2-aminophenyl)-3-sulfanylidene-1,2-dihydro-1,2,4-triazin-6-one?
The canonical SMILES for 5-(2-aminophenyl)-3-sulfanylidene-1,2-dihydro-1,2,4-triazin-6-one is Nc1ccccc1-c1nc(=S)[nH][nH]c1=O.
What is the InChIKey of 5-(2-aminophenyl)-3-sulfanylidene-1,2-dihydro-1,2,4-triazin-6-one?
The InChIKey is ZWQSXSHLQIIWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4OS/c10-6-4-2-1-3-5(6)7-8(14)12-13-9(15)11-7/h1-4H,10H2,(H,12,14)(H,11,13,15).
What are the key properties of 5-(2-aminophenyl)-3-sulfanylidene-1,2-dihydro-1,2,4-triazin-6-one?
5-(2-aminophenyl)-3-sulfanylidene-1,2-dihydro-1,2,4-triazin-6-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 5-(2-aminophenyl)-3-sulfanylidene-1,2-dihydro-1,2,4-triazin-6-one is sourced from PubChem (CID 71384256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).