2-(3-bromophenyl)-4-sulfanylidene-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one

C11H7BrN4OS — CID 5304586

IUPAC2-(3-bromophenyl)-4-sulfanylidene-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESO=c1cc2[nH]c(-c3cccc(Br)c3)nc(=S)n2[nH]1
InChIInChI=1S/C11H7BrN4OS/c12-7-3-1-2-6(4-7)10-13-8-5-9(17)15-16(8)11(18)14-10/h1-5H,(H,15,17)(H,13,14,18)
InChIKeySJGLWNLZETYFLT-UHFFFAOYSA-N
MW323.18 g/mol
LogP2.51
Rot. Bonds1

About 2-(3-bromophenyl)-4-sulfanylidene-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one

2-(3-bromophenyl)-4-sulfanylidene-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one (PubChem CID 5304586) has the molecular formula C11H7BrN4OS and a molecular weight of 323.18 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-sulfanylidene-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-sulfanylidene-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one
PubChem CID5304586
Molecular FormulaC11H7BrN4OS
Molecular Weight323.18 g/mol
Exact Mass321.95
IUPAC Name2-(3-bromophenyl)-4-sulfanylidene-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one
SMILESO=c1cc2[nH]c(-c3cccc(Br)c3)nc(=S)n2[nH]1
InChIInChI=1S/C11H7BrN4OS/c12-7-3-1-2-6(4-7)10-13-8-5-9(17)15-16(8)11(18)14-10/h1-5H,(H,15,17)(H,13,14,18)
InChIKeySJGLWNLZETYFLT-UHFFFAOYSA-N
XLogP2.51
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-bromophenyl)-4-sulfanylidene-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one?
The IUPAC name of 2-(3-bromophenyl)-4-sulfanylidene-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one (CID 5304586) is 2-(3-bromophenyl)-4-sulfanylidene-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one.
What is the SMILES notation for 2-(3-bromophenyl)-4-sulfanylidene-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one?
The canonical SMILES for 2-(3-bromophenyl)-4-sulfanylidene-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one is O=c1cc2[nH]c(-c3cccc(Br)c3)nc(=S)n2[nH]1.
What is the InChIKey of 2-(3-bromophenyl)-4-sulfanylidene-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one?
The InChIKey is SJGLWNLZETYFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN4OS/c12-7-3-1-2-6(4-7)10-13-8-5-9(17)15-16(8)11(18)14-10/h1-5H,(H,15,17)(H,13,14,18).
What are the key properties of 2-(3-bromophenyl)-4-sulfanylidene-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one?
2-(3-bromophenyl)-4-sulfanylidene-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one has a molecular weight of 323.18 g/mol, XLogP of 2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-sulfanylidene-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-7-one is sourced from PubChem (CID 5304586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).