6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane

C11H15F3N4 — CID 169104734

IUPAC6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane
SMILESFC(F)(F)Cc1nc(CC2CC3(CNC3)C2)n[nH]1
InChIInChI=1S/C11H15F3N4/c12-11(13,14)4-9-16-8(17-18-9)1-7-2-10(3-7)5-15-6-10/h7,15H,1-6H2,(H,16,17,18)
InChIKeySQUHOVHJQKFLPX-UHFFFAOYSA-N
MW260.26 g/mol
LogP1.45
Rot. Bonds3

About 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane

6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane (PubChem CID 169104734) has the molecular formula C11H15F3N4 and a molecular weight of 260.26 g/mol. Its IUPAC name is 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane
PubChem CID169104734
Molecular FormulaC11H15F3N4
Molecular Weight260.26 g/mol
Exact Mass260.12
IUPAC Name6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane
SMILESFC(F)(F)Cc1nc(CC2CC3(CNC3)C2)n[nH]1
InChIInChI=1S/C11H15F3N4/c12-11(13,14)4-9-16-8(17-18-9)1-7-2-10(3-7)5-15-6-10/h7,15H,1-6H2,(H,16,17,18)
InChIKeySQUHOVHJQKFLPX-UHFFFAOYSA-N
XLogP1.45
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane with MolForge

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Related Compounds

4-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]piperidine
CID 82569094
4-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]piperidine
CID 84037643
3,5-bis[(3,3-difluorocyclobutyl)methyl]-1H-1,2,4-triazole
CID 151252190
3-[3-(azetidin-3-yl)-1-bicyclo[1.1.1]pentanyl]-5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole
CID 166083931
7-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.5]nonane
CID 168204978
6-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane
CID 168205162
6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane
CID 169104469
6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane
CID 169105600
1-[3-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-N-methylmethanamine
CID 170068478
6-[[1-(2,2,2-Trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane
CID 170784706
6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane
CID 170785001
4-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]piperidine
CID 174288083

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane?
The IUPAC name of 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane (CID 169104734) is 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane?
The canonical SMILES for 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane is FC(F)(F)Cc1nc(CC2CC3(CNC3)C2)n[nH]1.
What is the InChIKey of 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane?
The InChIKey is SQUHOVHJQKFLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4/c12-11(13,14)4-9-16-8(17-18-9)1-7-2-10(3-7)5-15-6-10/h7,15H,1-6H2,(H,16,17,18).
What are the key properties of 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane?
6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane has a molecular weight of 260.26 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane is sourced from PubChem (CID 169104734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).