(4-bromophenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate

C18H15BrF3N5O2 — CID 24580419

IUPAC(4-bromophenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
SMILESO=C(Oc1ccc(Br)cc1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C18H15BrF3N5O2/c19-12-1-3-13(4-2-12)29-16(28)11-7-9-26(10-8-11)15-6-5-14-23-24-17(18(20,21)22)27(14)25-15/h1-6,11H,7-10H2
InChIKeyKMGFBYJCWCDASI-UHFFFAOYSA-N
MW470.25 g/mol
LogP3.73
Rot. Bonds3

About (4-bromophenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate

(4-bromophenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (PubChem CID 24580419) has the molecular formula C18H15BrF3N5O2 and a molecular weight of 470.25 g/mol. Its IUPAC name is (4-bromophenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
PubChem CID24580419
Molecular FormulaC18H15BrF3N5O2
Molecular Weight470.25 g/mol
Exact Mass469.04
IUPAC Name(4-bromophenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
SMILESO=C(Oc1ccc(Br)cc1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIInChI=1S/C18H15BrF3N5O2/c19-12-1-3-13(4-2-12)29-16(28)11-7-9-26(10-8-11)15-6-5-14-23-24-17(18(20,21)22)27(14)25-15/h1-6,11H,7-10H2
InChIKeyKMGFBYJCWCDASI-UHFFFAOYSA-N
XLogP3.73
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.25
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The IUPAC name of (4-bromophenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate (CID 24580419) is (4-bromophenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate.
What is the SMILES notation for (4-bromophenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The canonical SMILES for (4-bromophenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is O=C(Oc1ccc(Br)cc1)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1.
What is the InChIKey of (4-bromophenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
The InChIKey is KMGFBYJCWCDASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3N5O2/c19-12-1-3-13(4-2-12)29-16(28)11-7-9-26(10-8-11)15-6-5-14-23-24-17(18(20,21)22)27(14)25-15/h1-6,11H,7-10H2.
What are the key properties of (4-bromophenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate?
(4-bromophenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate has a molecular weight of 470.25 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate is sourced from PubChem (CID 24580419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).