2-(4-bromophenyl)-5-sulfanylidene-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one

C10H6BrN5OS — CID 71814332

IUPAC2-(4-bromophenyl)-5-sulfanylidene-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one
SMILESO=c1[nH]c(=S)nc2nc(-c3ccc(Br)cc3)[nH]n12
InChIInChI=1S/C10H6BrN5OS/c11-6-3-1-5(2-4-6)7-12-8-13-9(18)14-10(17)16(8)15-7/h1-4H,(H2,12,13,14,15,17,18)
InChIKeyWDKXVHBRZIUUIK-UHFFFAOYSA-N
MW324.16 g/mol
LogP1.90
Rot. Bonds1

About 2-(4-bromophenyl)-5-sulfanylidene-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one

2-(4-bromophenyl)-5-sulfanylidene-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 71814332) has the molecular formula C10H6BrN5OS and a molecular weight of 324.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-sulfanylidene-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-sulfanylidene-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one
PubChem CID71814332
Molecular FormulaC10H6BrN5OS
Molecular Weight324.16 g/mol
Exact Mass322.95
IUPAC Name2-(4-bromophenyl)-5-sulfanylidene-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one
SMILESO=c1[nH]c(=S)nc2nc(-c3ccc(Br)cc3)[nH]n12
InChIInChI=1S/C10H6BrN5OS/c11-6-3-1-5(2-4-6)7-12-8-13-9(18)14-10(17)16(8)15-7/h1-4H,(H2,12,13,14,15,17,18)
InChIKeyWDKXVHBRZIUUIK-UHFFFAOYSA-N
XLogP1.90
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(4-bromophenyl)-5-sulfanylidene-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one?
The IUPAC name of 2-(4-bromophenyl)-5-sulfanylidene-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one (CID 71814332) is 2-(4-bromophenyl)-5-sulfanylidene-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one.
What is the SMILES notation for 2-(4-bromophenyl)-5-sulfanylidene-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one?
The canonical SMILES for 2-(4-bromophenyl)-5-sulfanylidene-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one is O=c1[nH]c(=S)nc2nc(-c3ccc(Br)cc3)[nH]n12.
What is the InChIKey of 2-(4-bromophenyl)-5-sulfanylidene-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one?
The InChIKey is WDKXVHBRZIUUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN5OS/c11-6-3-1-5(2-4-6)7-12-8-13-9(18)14-10(17)16(8)15-7/h1-4H,(H2,12,13,14,15,17,18).
What are the key properties of 2-(4-bromophenyl)-5-sulfanylidene-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one?
2-(4-bromophenyl)-5-sulfanylidene-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 324.16 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-sulfanylidene-1H-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 71814332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).