6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.4]octane

C14H19F3N4 — CID 170075833

IUPAC6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.4]octane
SMILESFC(F)(F)C1(c2ncn(CC3CCC4(CNC4)C3)n2)CC1
InChIInChI=1S/C14H19F3N4/c15-14(16,17)13(3-4-13)11-19-9-21(20-11)6-10-1-2-12(5-10)7-18-8-12/h9-10,18H,1-8H2
InChIKeyCCJNYJYEGJCDLF-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.26
Rot. Bonds3

About 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.4]octane

6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.4]octane (PubChem CID 170075833) has the molecular formula C14H19F3N4 and a molecular weight of 300.33 g/mol. Its IUPAC name is 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.4]octane.

Molecular Properties

Compound Name6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.4]octane
PubChem CID170075833
Molecular FormulaC14H19F3N4
Molecular Weight300.33 g/mol
Exact Mass300.16
IUPAC Name6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.4]octane
SMILESFC(F)(F)C1(c2ncn(CC3CCC4(CNC4)C3)n2)CC1
InChIInChI=1S/C14H19F3N4/c15-14(16,17)13(3-4-13)11-19-9-21(20-11)6-10-1-2-12(5-10)7-18-8-12/h9-10,18H,1-8H2
InChIKeyCCJNYJYEGJCDLF-UHFFFAOYSA-N
XLogP2.26
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.4]octane with MolForge

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Related Compounds

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
6-[[5-(Trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 175996733
N-[[1-[(3,3-difluorocyclopentyl)methyl]-1,2,4-triazol-3-yl]methyl]cyclopropanamine
CID 114225281
3-Cyclopropyl-1-[(2,2-difluorocyclopentyl)methyl]-1,2,4-triazole
CID 132299896
5-[[3-(2-Methylpropyl)azetidin-3-yl]methyl]-1-propyl-1,2,4-triazole
CID 79451118
1-(2-Methylpropyl)-5-[(3-propylazetidin-3-yl)methyl]-1,2,4-triazole
CID 79451441
1-Methyl-5-[(3-propan-2-ylazetidin-3-yl)methyl]-1,2,4-triazole
CID 79451653
1-Ethyl-5-[(3-propylazetidin-3-yl)methyl]-1,2,4-triazole
CID 79451737
1-Ethyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1,2,4-triazole
CID 79451834

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.4]octane?
The IUPAC name of 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.4]octane (CID 170075833) is 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.4]octane.
What is the SMILES notation for 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.4]octane?
The canonical SMILES for 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.4]octane is FC(F)(F)C1(c2ncn(CC3CCC4(CNC4)C3)n2)CC1.
What is the InChIKey of 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.4]octane?
The InChIKey is CCJNYJYEGJCDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4/c15-14(16,17)13(3-4-13)11-19-9-21(20-11)6-10-1-2-12(5-10)7-18-8-12/h9-10,18H,1-8H2.
What are the key properties of 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.4]octane?
6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.4]octane has a molecular weight of 300.33 g/mol, XLogP of 2.26, 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[3.4]octane is sourced from PubChem (CID 170075833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).