N-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]-3-nitrobenzamide

C19H12F2N6O4 — CID 133424443

IUPACN-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(Oc2ccc3nnc(C(F)F)n3n2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H12F2N6O4/c20-17(21)18-24-23-15-8-9-16(25-26(15)18)31-14-6-4-12(5-7-14)22-19(28)11-2-1-3-13(10-11)27(29)30/h1-10,17H,(H,22,28)
InChIKeyVJWLOSZPDHOARU-UHFFFAOYSA-N
MW426.34 g/mol
LogP4.01
Rot. Bonds6

About N-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]-3-nitrobenzamide

N-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]-3-nitrobenzamide (PubChem CID 133424443) has the molecular formula C19H12F2N6O4 and a molecular weight of 426.34 g/mol. Its IUPAC name is N-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]-3-nitrobenzamide
PubChem CID133424443
Molecular FormulaC19H12F2N6O4
Molecular Weight426.34 g/mol
Exact Mass426.09
IUPAC NameN-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(Oc2ccc3nnc(C(F)F)n3n2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H12F2N6O4/c20-17(21)18-24-23-15-8-9-16(25-26(15)18)31-14-6-4-12(5-7-14)22-19(28)11-2-1-3-13(10-11)27(29)30/h1-10,17H,(H,22,28)
InChIKeyVJWLOSZPDHOARU-UHFFFAOYSA-N
XLogP4.01
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 54.01
H-Bond Donors ≤ 51
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 N-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]-3-nitrobenzamide (CID 133424443) is N-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]-3-nitrobenzamide is O=C(Nc1ccc(Oc2ccc3nnc(C(F)F)n3n2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]-3-nitrobenzamide?
The InChIKey is VJWLOSZPDHOARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N6O4/c20-17(21)18-24-23-15-8-9-16(25-26(15)18)31-14-6-4-12(5-7-14)22-19(28)11-2-1-3-13(10-11)27(29)30/h1-10,17H,(H,22,28).
What are the key properties of N-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]-3-nitrobenzamide?
N-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]-3-nitrobenzamide has a molecular weight of 426.34 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 133424443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).