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

C9H12F2N4 — CID 171533053

IUPAC6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
SMILESFC(F)c1ncn(C2CC3(CNC3)C2)n1
InChIInChI=1S/C9H12F2N4/c10-7(11)8-13-5-15(14-8)6-1-9(2-6)3-12-4-9/h5-7,12H,1-4H2
InChIKeyJXDZXYIQNSDRJX-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.14
Rot. Bonds2

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

6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane (PubChem CID 171533053) has the molecular formula C9H12F2N4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
PubChem CID171533053
Molecular FormulaC9H12F2N4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
SMILESFC(F)c1ncn(C2CC3(CNC3)C2)n1
InChIInChI=1S/C9H12F2N4/c10-7(11)8-13-5-15(14-8)6-1-9(2-6)3-12-4-9/h5-7,12H,1-4H2
InChIKeyJXDZXYIQNSDRJX-UHFFFAOYSA-N
XLogP1.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
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
2,2,2-Trifluoroacetic acid;6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane
CID 174242556
6-[[5-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 175996733
4,4,4-trifluoro-N-methyl-1-(2-methyl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-amine
CID 103312072
5-[(3-Fluoroazetidin-3-yl)methyl]-1-propan-2-yl-1,2,4-triazole
CID 112563550
[1-[(3,3-Difluorocyclobutyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 131138350
1-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)-3,3-difluorocyclobutyl]methanamine
CID 165740844
4-(azetidin-3-yl)-3-(3,3-difluorocyclobutyl)-4H-1,2,4-triazole
CID 168026480

Frequently Asked Questions

What is the IUPAC name of 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane?
The IUPAC name of 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane (CID 171533053) is 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane?
The canonical SMILES for 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane is FC(F)c1ncn(C2CC3(CNC3)C2)n1.
What is the InChIKey of 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane?
The InChIKey is JXDZXYIQNSDRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4/c10-7(11)8-13-5-15(14-8)6-1-9(2-6)3-12-4-9/h5-7,12H,1-4H2.
What are the key properties of 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane?
6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane has a molecular weight of 214.22 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane is sourced from PubChem (CID 171533053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).