1-[3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]phenyl]-1,3-diazinan-2-one

C16H14F3N7O — CID 133325015

IUPAC1-[3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]phenyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1cccc(Nc2ccc3nnc(C(F)(F)F)n3n2)c1
InChIInChI=1S/C16H14F3N7O/c17-16(18,19)14-23-22-13-6-5-12(24-26(13)14)21-10-3-1-4-11(9-10)25-8-2-7-20-15(25)27/h1,3-6,9H,2,7-8H2,(H,20,27)(H,21,24)
InChIKeyHSIBZACOYMOAFW-UHFFFAOYSA-N
MW377.33 g/mol
LogP2.81
Rot. Bonds3

About 1-[3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]phenyl]-1,3-diazinan-2-one

1-[3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]phenyl]-1,3-diazinan-2-one (PubChem CID 133325015) has the molecular formula C16H14F3N7O and a molecular weight of 377.33 g/mol. Its IUPAC name is 1-[3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]phenyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]phenyl]-1,3-diazinan-2-one
PubChem CID133325015
Molecular FormulaC16H14F3N7O
Molecular Weight377.33 g/mol
Exact Mass377.12
IUPAC Name1-[3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]phenyl]-1,3-diazinan-2-one
SMILESO=C1NCCCN1c1cccc(Nc2ccc3nnc(C(F)(F)F)n3n2)c1
InChIInChI=1S/C16H14F3N7O/c17-16(18,19)14-23-22-13-6-5-12(24-26(13)14)21-10-3-1-4-11(9-10)25-8-2-7-20-15(25)27/h1,3-6,9H,2,7-8H2,(H,20,27)(H,21,24)
InChIKeyHSIBZACOYMOAFW-UHFFFAOYSA-N
XLogP2.81
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]phenyl]-1,3-diazinan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]phenyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]phenyl]-1,3-diazinan-2-one (CID 133325015) is 1-[3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]phenyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]phenyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]phenyl]-1,3-diazinan-2-one is O=C1NCCCN1c1cccc(Nc2ccc3nnc(C(F)(F)F)n3n2)c1.
What is the InChIKey of 1-[3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]phenyl]-1,3-diazinan-2-one?
The InChIKey is HSIBZACOYMOAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N7O/c17-16(18,19)14-23-22-13-6-5-12(24-26(13)14)21-10-3-1-4-11(9-10)25-8-2-7-20-15(25)27/h1,3-6,9H,2,7-8H2,(H,20,27)(H,21,24).
What are the key properties of 1-[3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]phenyl]-1,3-diazinan-2-one?
1-[3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]phenyl]-1,3-diazinan-2-one has a molecular weight of 377.33 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]phenyl]-1,3-diazinan-2-one is sourced from PubChem (CID 133325015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).