6-isothiocyanato-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C7H2F3N5S — CID 86683464

IUPAC6-isothiocyanato-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N=C=S)nn12
InChIInChI=1S/C7H2F3N5S/c8-7(9,10)6-13-12-5-2-1-4(11-3-16)14-15(5)6/h1-2H
InChIKeyFJBJFOJVZSRPSC-UHFFFAOYSA-N
MW245.19 g/mol
LogP1.88
Rot. Bonds1

About 6-isothiocyanato-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-isothiocyanato-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 86683464) has the molecular formula C7H2F3N5S and a molecular weight of 245.19 g/mol. Its IUPAC name is 6-isothiocyanato-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-isothiocyanato-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID86683464
Molecular FormulaC7H2F3N5S
Molecular Weight245.19 g/mol
Exact Mass245.00
IUPAC Name6-isothiocyanato-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(N=C=S)nn12
InChIInChI=1S/C7H2F3N5S/c8-7(9,10)6-13-12-5-2-1-4(11-3-16)14-15(5)6/h1-2H
InChIKeyFJBJFOJVZSRPSC-UHFFFAOYSA-N
XLogP1.88
TPSA55.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-isothiocyanato-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-isothiocyanato-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 86683464) is 6-isothiocyanato-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-isothiocyanato-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-isothiocyanato-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1nnc2ccc(N=C=S)nn12.
What is the InChIKey of 6-isothiocyanato-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is FJBJFOJVZSRPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F3N5S/c8-7(9,10)6-13-12-5-2-1-4(11-3-16)14-15(5)6/h1-2H.
What are the key properties of 6-isothiocyanato-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-isothiocyanato-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 245.19 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isothiocyanato-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 86683464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).