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

C10H13F3N4 — CID 175996733

IUPAC6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
SMILESFC(F)(F)c1ncnn1CC1CC2(CNC2)C1
InChIInChI=1S/C10H13F3N4/c11-10(12,13)8-15-6-16-17(8)3-7-1-9(2-7)4-14-5-9/h6-7,14H,1-5H2
InChIKeyMSDDJTCHZMHEJG-UHFFFAOYSA-N
MW246.24 g/mol
LogP1.30
Rot. Bonds2

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

6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane (PubChem CID 175996733) has the molecular formula C10H13F3N4 and a molecular weight of 246.24 g/mol. Its IUPAC name is 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
PubChem CID175996733
Molecular FormulaC10H13F3N4
Molecular Weight246.24 g/mol
Exact Mass246.11
IUPAC Name6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
SMILESFC(F)(F)c1ncnn1CC1CC2(CNC2)C1
InChIInChI=1S/C10H13F3N4/c11-10(12,13)8-15-6-16-17(8)3-7-1-9(2-7)4-14-5-9/h6-7,14H,1-5H2
InChIKeyMSDDJTCHZMHEJG-UHFFFAOYSA-N
XLogP1.30
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperidine
CID 84037654
6-[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
CID 166084407
Ethane;6-[[3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 168205186
6-[[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 168205187
6-[[3-[1-(Trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.4]octane
CID 170075833
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]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 170784987
6-[3-(Difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
CID 171533053
3-[[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]piperidine
CID 84037655
4-[2-[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]piperidine
CID 84038001
3-[2-[3-(Trifluoromethyl)-1,2,4-triazol-1-yl]ethyl]piperidine
CID 84038002
[1-[(3,3-Difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 131138350

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane?
The IUPAC name of 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane (CID 175996733) is 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane?
The canonical SMILES for 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane is FC(F)(F)c1ncnn1CC1CC2(CNC2)C1.
What is the InChIKey of 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane?
The InChIKey is MSDDJTCHZMHEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4/c11-10(12,13)8-15-6-16-17(8)3-7-1-9(2-7)4-14-5-9/h6-7,14H,1-5H2.
What are the key properties of 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane?
6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane has a molecular weight of 246.24 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane is sourced from PubChem (CID 175996733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).