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

C10H6N4OS2 — CID 82027140

IUPAC3-phenyl-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESO=c1c(-c2ccccc2)nnc2sc(=S)[nH]n12
InChIInChI=1S/C10H6N4OS2/c15-8-7(6-4-2-1-3-5-6)11-12-9-14(8)13-10(16)17-9/h1-5H,(H,13,16)
InChIKeyZZRFGVSVZTWTJL-UHFFFAOYSA-N
MW262.32 g/mol
LogP1.88
Rot. Bonds1

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

3-phenyl-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (PubChem CID 82027140) has the molecular formula C10H6N4OS2 and a molecular weight of 262.32 g/mol. Its IUPAC name is 3-phenyl-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-phenyl-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
PubChem CID82027140
Molecular FormulaC10H6N4OS2
Molecular Weight262.32 g/mol
Exact Mass262.00
IUPAC Name3-phenyl-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
SMILESO=c1c(-c2ccccc2)nnc2sc(=S)[nH]n12
InChIInChI=1S/C10H6N4OS2/c15-8-7(6-4-2-1-3-5-6)11-12-9-14(8)13-10(16)17-9/h1-5H,(H,13,16)
InChIKeyZZRFGVSVZTWTJL-UHFFFAOYSA-N
XLogP1.88
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The IUPAC name of 3-phenyl-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one (CID 82027140) is 3-phenyl-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one.
What is the SMILES notation for 3-phenyl-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The canonical SMILES for 3-phenyl-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is O=c1c(-c2ccccc2)nnc2sc(=S)[nH]n12.
What is the InChIKey of 3-phenyl-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
The InChIKey is ZZRFGVSVZTWTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4OS2/c15-8-7(6-4-2-1-3-5-6)11-12-9-14(8)13-10(16)17-9/h1-5H,(H,13,16).
What are the key properties of 3-phenyl-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one?
3-phenyl-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one has a molecular weight of 262.32 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-7-sulfanylidene-6H-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one is sourced from PubChem (CID 82027140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).