N-[3-[methyl-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]acetamide

C12H15F3N6O — CID 133303947

IUPACN-[3-[methyl-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]acetamide
SMILESCC(=O)NCCCN(C)c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H15F3N6O/c1-8(22)16-6-3-7-20(2)10-5-4-9-17-18-11(12(13,14)15)21(9)19-10/h4-5H,3,6-7H2,1-2H3,(H,16,22)
InChIKeyGZVKYDYHNVLIMQ-UHFFFAOYSA-N
MW316.29 g/mol
LogP1.11
Rot. Bonds5

About N-[3-[methyl-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]acetamide

N-[3-[methyl-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]acetamide (PubChem CID 133303947) has the molecular formula C12H15F3N6O and a molecular weight of 316.29 g/mol. Its IUPAC name is N-[3-[methyl-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[methyl-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]acetamide
PubChem CID133303947
Molecular FormulaC12H15F3N6O
Molecular Weight316.29 g/mol
Exact Mass316.13
IUPAC NameN-[3-[methyl-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]acetamide
SMILESCC(=O)NCCCN(C)c1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H15F3N6O/c1-8(22)16-6-3-7-20(2)10-5-4-9-17-18-11(12(13,14)15)21(9)19-10/h4-5H,3,6-7H2,1-2H3,(H,16,22)
InChIKeyGZVKYDYHNVLIMQ-UHFFFAOYSA-N
XLogP1.11
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]acetamide?
The IUPAC name of N-[3-[methyl-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]acetamide (CID 133303947) is N-[3-[methyl-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]acetamide.
What is the SMILES notation for N-[3-[methyl-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]acetamide?
The canonical SMILES for N-[3-[methyl-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]acetamide is CC(=O)NCCCN(C)c1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of N-[3-[methyl-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]acetamide?
The InChIKey is GZVKYDYHNVLIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6O/c1-8(22)16-6-3-7-20(2)10-5-4-9-17-18-11(12(13,14)15)21(9)19-10/h4-5H,3,6-7H2,1-2H3,(H,16,22).
What are the key properties of N-[3-[methyl-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]acetamide?
N-[3-[methyl-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]acetamide has a molecular weight of 316.29 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]propyl]acetamide is sourced from PubChem (CID 133303947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).