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

C13H17F3N4 — CID 170785001

IUPAC6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane
SMILESFC(F)(F)C1(c2n[nH]c(CC3CC4(CNC4)C3)n2)CC1
InChIInChI=1S/C13H17F3N4/c14-13(15,16)12(1-2-12)10-18-9(19-20-10)3-8-4-11(5-8)6-17-7-11/h8,17H,1-7H2,(H,18,19,20)
InChIKeyAFVZMGIYEFIQQH-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.94
Rot. Bonds3

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

6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane (PubChem CID 170785001) has the molecular formula C13H17F3N4 and a molecular weight of 286.30 g/mol. Its IUPAC name is 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane
PubChem CID170785001
Molecular FormulaC13H17F3N4
Molecular Weight286.30 g/mol
Exact Mass286.14
IUPAC Name6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane
SMILESFC(F)(F)C1(c2n[nH]c(CC3CC4(CNC4)C3)n2)CC1
InChIInChI=1S/C13H17F3N4/c14-13(15,16)12(1-2-12)10-18-9(19-20-10)3-8-4-11(5-8)6-17-7-11/h8,17H,1-7H2,(H,18,19,20)
InChIKeyAFVZMGIYEFIQQH-UHFFFAOYSA-N
XLogP1.94
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane?
The IUPAC name of 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane (CID 170785001) is 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane?
The canonical SMILES for 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane is FC(F)(F)C1(c2n[nH]c(CC3CC4(CNC4)C3)n2)CC1.
What is the InChIKey of 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane?
The InChIKey is AFVZMGIYEFIQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4/c14-13(15,16)12(1-2-12)10-18-9(19-20-10)3-8-4-11(5-8)6-17-7-11/h8,17H,1-7H2,(H,18,19,20).
What are the key properties of 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane?
6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane has a molecular weight of 286.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-2-azaspiro[3.3]heptane is sourced from PubChem (CID 170785001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).