3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

C18H13N5O2S — CID 7217453

IUPAC3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESO=[N+]([O-])c1cccc(-c2ccc3nnc(SCc4ccccc4)n3n2)c1
InChIInChI=1S/C18H13N5O2S/c24-23(25)15-8-4-7-14(11-15)16-9-10-17-19-20-18(22(17)21-16)26-12-13-5-2-1-3-6-13/h1-11H,12H2
InChIKeyDTQGEPACJIPHIM-UHFFFAOYSA-N
MW363.40 g/mol
LogP3.99
Rot. Bonds5

About 3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 7217453) has the molecular formula C18H13N5O2S and a molecular weight of 363.40 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID7217453
Molecular FormulaC18H13N5O2S
Molecular Weight363.40 g/mol
Exact Mass363.08
IUPAC Name3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESO=[N+]([O-])c1cccc(-c2ccc3nnc(SCc4ccccc4)n3n2)c1
InChIInChI=1S/C18H13N5O2S/c24-23(25)15-8-4-7-14(11-15)16-9-10-17-19-20-18(22(17)21-16)26-12-13-5-2-1-3-6-13/h1-11H,12H2
InChIKeyDTQGEPACJIPHIM-UHFFFAOYSA-N
XLogP3.99
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531675
6-(4-methylphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531486
N-[(4-methylphenyl)methyl]-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 16802739
1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone
CID 16821206
3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 758282
4-benzyl-3-benzylsulfanyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 4596781
N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 16821202
6-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531403
N-(3,4-dimethoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982292
1-(3-nitrophenyl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
CID 7532143
3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531680
6-(4-chlorophenyl)-3-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 16821183

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 7217453) is 3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine is O=[N+]([O-])c1cccc(-c2ccc3nnc(SCc4ccccc4)n3n2)c1.
What is the InChIKey of 3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is DTQGEPACJIPHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S/c24-23(25)15-8-4-7-14(11-15)16-9-10-17-19-20-18(22(17)21-16)26-12-13-5-2-1-3-6-13/h1-11H,12H2.
What are the key properties of 3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 363.40 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 7217453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).