9-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[3.6]decane

C13H19F3N4O — CID 138001820

IUPAC9-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[3.6]decane
SMILESCn1c(CC(F)(F)F)nnc1N1CCOCC2(CCC2)C1
InChIInChI=1S/C13H19F3N4O/c1-19-10(7-13(14,15)16)17-18-11(19)20-5-6-21-9-12(8-20)3-2-4-12/h2-9H2,1H3
InChIKeyLYRJKYQMXFNZBM-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.93
Rot. Bonds2

About 9-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[3.6]decane

9-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[3.6]decane (PubChem CID 138001820) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 9-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[3.6]decane.

Molecular Properties

Compound Name9-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[3.6]decane
PubChem CID138001820
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name9-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[3.6]decane
SMILESCn1c(CC(F)(F)F)nnc1N1CCOCC2(CCC2)C1
InChIInChI=1S/C13H19F3N4O/c1-19-10(7-13(14,15)16)17-18-11(19)20-5-6-21-9-12(8-20)3-2-4-12/h2-9H2,1H3
InChIKeyLYRJKYQMXFNZBM-UHFFFAOYSA-N
XLogP1.93
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[3.6]decane?
The IUPAC name of 9-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[3.6]decane (CID 138001820) is 9-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[3.6]decane.
What is the SMILES notation for 9-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[3.6]decane?
The canonical SMILES for 9-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[3.6]decane is Cn1c(CC(F)(F)F)nnc1N1CCOCC2(CCC2)C1.
What is the InChIKey of 9-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[3.6]decane?
The InChIKey is LYRJKYQMXFNZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-19-10(7-13(14,15)16)17-18-11(19)20-5-6-21-9-12(8-20)3-2-4-12/h2-9H2,1H3.
What are the key properties of 9-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[3.6]decane?
9-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[3.6]decane has a molecular weight of 304.32 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-6-oxa-9-azaspiro[3.6]decane is sourced from PubChem (CID 138001820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).