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

C20H17N5O3S — CID 7531403

IUPAC6-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCOc1ccc(-c2ccc3nnc(SCc4ccc([N+](=O)[O-])cc4)n3n2)cc1
InChIInChI=1S/C20H17N5O3S/c1-2-28-17-9-5-15(6-10-17)18-11-12-19-21-22-20(24(19)23-18)29-13-14-3-7-16(8-4-14)25(26)27/h3-12H,2,13H2,1H3
InChIKeyLRAVGJAIYIAADJ-UHFFFAOYSA-N
MW407.46 g/mol
LogP4.39
Rot. Bonds7

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

6-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 7531403) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID7531403
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name6-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCCOc1ccc(-c2ccc3nnc(SCc4ccc([N+](=O)[O-])cc4)n3n2)cc1
InChIInChI=1S/C20H17N5O3S/c1-2-28-17-9-5-15(6-10-17)18-11-12-19-21-22-20(24(19)23-18)29-13-14-3-7-16(8-4-14)25(26)27/h3-12H,2,13H2,1H3
InChIKeyLRAVGJAIYIAADJ-UHFFFAOYSA-N
XLogP4.39
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 7531403) is 6-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine is CCOc1ccc(-c2ccc3nnc(SCc4ccc([N+](=O)[O-])cc4)n3n2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is LRAVGJAIYIAADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-2-28-17-9-5-15(6-10-17)18-11-12-19-21-22-20(24(19)23-18)29-13-14-3-7-16(8-4-14)25(26)27/h3-12H,2,13H2,1H3.
What are the key properties of 6-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine?
6-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 407.46 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-3-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 7531403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).