2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C14H19F3N6O — CID 72673868

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(C1NNC2CCCCC21)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C14H19F3N6O/c15-14(16,17)13-21-19-10-7-22(5-6-23(10)13)12(24)11-8-3-1-2-4-9(8)18-20-11/h8-9,11,18,20H,1-7H2
InChIKeyRQWAUAFINAHIRS-UHFFFAOYSA-N
MW344.34 g/mol
LogP0.67
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 72673868) has the molecular formula C14H19F3N6O and a molecular weight of 344.34 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID72673868
Molecular FormulaC14H19F3N6O
Molecular Weight344.34 g/mol
Exact Mass344.16
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(C1NNC2CCCCC21)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C14H19F3N6O/c15-14(16,17)13-21-19-10-7-22(5-6-23(10)13)12(24)11-8-3-1-2-4-9(8)18-20-11/h8-9,11,18,20H,1-7H2
InChIKeyRQWAUAFINAHIRS-UHFFFAOYSA-N
XLogP0.67
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 72673868) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C(C1NNC2CCCCC21)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is RQWAUAFINAHIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6O/c15-14(16,17)13-21-19-10-7-22(5-6-23(10)13)12(24)11-8-3-1-2-4-9(8)18-20-11/h8-9,11,18,20H,1-7H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 344.34 g/mol, XLogP of 0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 72673868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).