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

C12H13F3N6O — CID 94333343

IUPAC(3S)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]azepan-2-one
SMILESO=C1NCCCC[C@@H]1Nc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H13F3N6O/c13-12(14,15)11-19-18-9-5-4-8(20-21(9)11)17-7-3-1-2-6-16-10(7)22/h4-5,7H,1-3,6H2,(H,16,22)(H,17,20)/t7-/m0/s1
InChIKeyPAOLYVIPCCEDKM-ZETCQYMHSA-N
MW314.27 g/mol
LogP1.22
Rot. Bonds2

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

(3S)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]azepan-2-one (PubChem CID 94333343) has the molecular formula C12H13F3N6O and a molecular weight of 314.27 g/mol. Its IUPAC name is (3S)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]azepan-2-one
PubChem CID94333343
Molecular FormulaC12H13F3N6O
Molecular Weight314.27 g/mol
Exact Mass314.11
IUPAC Name(3S)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]azepan-2-one
SMILESO=C1NCCCC[C@@H]1Nc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C12H13F3N6O/c13-12(14,15)11-19-18-9-5-4-8(20-21(9)11)17-7-3-1-2-6-16-10(7)22/h4-5,7H,1-3,6H2,(H,16,22)(H,17,20)/t7-/m0/s1
InChIKeyPAOLYVIPCCEDKM-ZETCQYMHSA-N
XLogP1.22
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[2-[di(propan-2-yl)amino]ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17466626
2-methyl-N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]propanamide
CID 133354590
N-[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-3-yl]acetamide
CID 134800826
4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 134803212
N-cyclohexyl-3-[6-(diethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
CID 20903923
1-[4-[3-(Trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]ethanone
CID 56810646
2-[4-[3-(Trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1,4-diazepan-1-yl]acetamide
CID 56816320
(2S)-N-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxamide
CID 94183657
(3S)-3-[(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one
CID 95877149
2-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 100671198
2,2,2-trifluoro-N-[(2S,3S)-2-methyl-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]acetamide
CID 164630356
(3S)-3-methyl-4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-2-one
CID 164638934

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]azepan-2-one?
The IUPAC name of (3S)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]azepan-2-one (CID 94333343) is (3S)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]azepan-2-one.
What is the SMILES notation for (3S)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]azepan-2-one?
The canonical SMILES for (3S)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]azepan-2-one is O=C1NCCCC[C@@H]1Nc1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of (3S)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]azepan-2-one?
The InChIKey is PAOLYVIPCCEDKM-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13F3N6O/c13-12(14,15)11-19-18-9-5-4-8(20-21(9)11)17-7-3-1-2-6-16-10(7)22/h4-5,7H,1-3,6H2,(H,16,22)(H,17,20)/t7-/m0/s1.
What are the key properties of (3S)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]azepan-2-one?
(3S)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]azepan-2-one has a molecular weight of 314.27 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]azepan-2-one is sourced from PubChem (CID 94333343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).