2-(4-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one

C13H14BrN3OS — CID 6453697

IUPAC2-(4-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
SMILESCc1cc(-n2c(=O)n3n(c2=S)CCCC3)ccc1Br
InChIInChI=1S/C13H14BrN3OS/c1-9-8-10(4-5-11(9)14)17-12(18)15-6-2-3-7-16(15)13(17)19/h4-5,8H,2-3,6-7H2,1H3
InChIKeyNZKQYIYDFBUNSJ-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.03
Rot. Bonds1

About 2-(4-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one

2-(4-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one (PubChem CID 6453697) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
PubChem CID6453697
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name2-(4-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one
SMILESCc1cc(-n2c(=O)n3n(c2=S)CCCC3)ccc1Br
InChIInChI=1S/C13H14BrN3OS/c1-9-8-10(4-5-11(9)14)17-12(18)15-6-2-3-7-16(15)13(17)19/h4-5,8H,2-3,6-7H2,1H3
InChIKeyNZKQYIYDFBUNSJ-UHFFFAOYSA-N
XLogP3.03
TPSA31.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.03
H-Bond Donors ≤ 50
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-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one (CID 6453697) is 2-(4-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one is Cc1cc(-n2c(=O)n3n(c2=S)CCCC3)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one?
The InChIKey is NZKQYIYDFBUNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-9-8-10(4-5-11(9)14)17-12(18)15-6-2-3-7-16(15)13(17)19/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 2-(4-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one?
2-(4-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one has a molecular weight of 340.25 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-3-sulfanylidene-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-1-one is sourced from PubChem (CID 6453697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).