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

C9H11F3N4 — CID 169104469

IUPAC6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane
SMILESFC(F)(F)c1n[nH]c(C2CC3(CNC3)C2)n1
InChIInChI=1S/C9H11F3N4/c10-9(11,12)7-14-6(15-16-7)5-1-8(2-5)3-13-4-8/h5,13H,1-4H2,(H,14,15,16)
InChIKeyVJHMMGNESTYWGN-UHFFFAOYSA-N
MW232.21 g/mol
LogP1.29
Rot. Bonds1

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

6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane (PubChem CID 169104469) has the molecular formula C9H11F3N4 and a molecular weight of 232.21 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane
PubChem CID169104469
Molecular FormulaC9H11F3N4
Molecular Weight232.21 g/mol
Exact Mass232.09
IUPAC Name6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane
SMILESFC(F)(F)c1n[nH]c(C2CC3(CNC3)C2)n1
InChIInChI=1S/C9H11F3N4/c10-9(11,12)7-14-6(15-16-7)5-1-8(2-5)3-13-4-8/h5,13H,1-4H2,(H,14,15,16)
InChIKeyVJHMMGNESTYWGN-UHFFFAOYSA-N
XLogP1.29
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-[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-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane
CID 169104734
6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane
CID 169105600
6-(5-Cyclopropyl-4H-1,2,4-triazol-3-YL)-2-azaspiro[3.3]heptane trifluoroacetic acid
CID 169751239
1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanol
CID 169751344
6-(5-Cyclobutyl-4H-1,2,4-triazol-3-YL)-2-azaspiro[3.3]heptane trifluoroacetic acid
CID 169752257
1-[3-[3-(1-fluorocyclopropyl)-1H-1,2,4-triazol-5-yl]cyclobutyl]-N-methylmethanamine
CID 170068478
6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane
CID 170785001

Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane?
The IUPAC name of 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane (CID 169104469) is 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane?
The canonical SMILES for 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane is FC(F)(F)c1n[nH]c(C2CC3(CNC3)C2)n1.
What is the InChIKey of 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane?
The InChIKey is VJHMMGNESTYWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4/c10-9(11,12)7-14-6(15-16-7)5-1-8(2-5)3-13-4-8/h5,13H,1-4H2,(H,14,15,16).
What are the key properties of 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane?
6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane has a molecular weight of 232.21 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane is sourced from PubChem (CID 169104469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).