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

C13H17F3N4 — CID 170784987

IUPAC6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
SMILESFC(F)(F)C1(c2ncn(CC3CC4(CNC4)C3)n2)CC1
InChIInChI=1S/C13H17F3N4/c14-13(15,16)12(1-2-12)10-18-8-20(19-10)5-9-3-11(4-9)6-17-7-11/h8-9,17H,1-7H2
InChIKeyRRJACHZSIUJREL-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.87
Rot. Bonds3

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

6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane (PubChem CID 170784987) has the molecular formula C13H17F3N4 and a molecular weight of 286.30 g/mol. Its IUPAC name is 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
PubChem CID170784987
Molecular FormulaC13H17F3N4
Molecular Weight286.30 g/mol
Exact Mass286.14
IUPAC Name6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
SMILESFC(F)(F)C1(c2ncn(CC3CC4(CNC4)C3)n2)CC1
InChIInChI=1S/C13H17F3N4/c14-13(15,16)12(1-2-12)10-18-8-20(19-10)5-9-3-11(4-9)6-17-7-11/h8-9,17H,1-7H2
InChIKeyRRJACHZSIUJREL-UHFFFAOYSA-N
XLogP1.87
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
4-[[3-[1-(Trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]piperidine
CID 169691615
6-(3-Cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane;2,2,2-trifluoroacetic acid
CID 169751893
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-(Difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
CID 171533053
6-[[5-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 175996733
1-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)-3,3-difluorocyclobutyl]methanamine
CID 165740844
6-(3-Cyclopropyl-1H-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane
CID 162745822
2-Deuterio-6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
CID 176045309

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane?
The IUPAC name of 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane (CID 170784987) is 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane?
The canonical SMILES for 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane is FC(F)(F)C1(c2ncn(CC3CC4(CNC4)C3)n2)CC1.
What is the InChIKey of 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane?
The InChIKey is RRJACHZSIUJREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4/c14-13(15,16)12(1-2-12)10-18-8-20(19-10)5-9-3-11(4-9)6-17-7-11/h8-9,17H,1-7H2.
What are the key properties of 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane?
6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane has a molecular weight of 286.30 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane is sourced from PubChem (CID 170784987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).