3-(2-aminophenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

C10H7N5OS2 — CID 82554735

IUPAC3-(2-aminophenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNc1ccccc1-c1nnc2sc(=S)[nH]n2c1=O
InChIInChI=1S/C10H7N5OS2/c11-6-4-2-1-3-5(6)7-8(16)15-9(13-12-7)18-10(17)14-15/h1-4H,11H2,(H,14,17)
InChIKeyLOGWKKUFBHNKHX-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.46
Rot. Bonds1

About 3-(2-aminophenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one

3-(2-aminophenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82554735) has the molecular formula C10H7N5OS2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 3-(2-aminophenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82554735
Molecular FormulaC10H7N5OS2
Molecular Weight277.33 g/mol
Exact Mass277.01
IUPAC Name3-(2-aminophenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESNc1ccccc1-c1nnc2sc(=S)[nH]n2c1=O
InChIInChI=1S/C10H7N5OS2/c11-6-4-2-1-3-5(6)7-8(16)15-9(13-12-7)18-10(17)14-15/h1-4H,11H2,(H,14,17)
InChIKeyLOGWKKUFBHNKHX-UHFFFAOYSA-N
XLogP1.46
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2-aminophenyl)-3-(ethylthio)-1,2,4-triazin-5(4H)-one
CID 135470833
3-(Allylthio)-6-(2-aminophenyl)-1,2,4-triazin-5-OL
CID 135478934
6-(2-Aminophenyl)-3-(methylthio)-1,2,4-triazin-5(4H)-one
CID 135407499
6-(2-aminophenyl)-3-(isopropylsulfanyl)-1,2,4-triazin-5(2H)-one
CID 135834001
(3Z)-3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)imino]-1H-indol-2-one
CID 162396072
3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)imino]-1H-indol-2-one
CID 156754863
1,2,4-Triazin-5(4H)-one, 6-(2-aminophenyl)-4-methyl-3-(methylthio)-
CID 12290875
5-(2-aminophenyl)-3-(ethylthio)-1,2,4-triazin-6(1H)-one
CID 25219228
5-(2-Aminophenyl)-3-sulfanylidene-2,3-dihydro-1,2,4-triazin-6(1H)-one
CID 71384256
3-phenyl-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82027140
3-[(2-Aminophenyl)methyl]-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554609
3-(2-Aminophenyl)-7-chloro-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
CID 82554612

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-(2-aminophenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82554735) is 3-(2-aminophenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-(2-aminophenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-(2-aminophenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is Nc1ccccc1-c1nnc2sc(=S)[nH]n2c1=O.
What is the InChIKey of 3-(2-aminophenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is LOGWKKUFBHNKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5OS2/c11-6-4-2-1-3-5(6)7-8(16)15-9(13-12-7)18-10(17)14-15/h1-4H,11H2,(H,14,17).
What are the key properties of 3-(2-aminophenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-(2-aminophenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 277.33 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82554735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).