9-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2,6-dioxa-9-azaspiro[4.5]decane

C13H19F3N4O2 — CID 138001864

IUPAC9-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2,6-dioxa-9-azaspiro[4.5]decane
SMILESCCn1c(CC(F)(F)F)nnc1N1CCOC2(CCOC2)C1
InChIInChI=1S/C13H19F3N4O2/c1-2-20-10(7-13(14,15)16)17-18-11(20)19-4-6-22-12(8-19)3-5-21-9-12/h2-9H2,1H3
InChIKeyVQNXHQNSLSIOCV-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.40
Rot. Bonds3

About 9-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2,6-dioxa-9-azaspiro[4.5]decane

9-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2,6-dioxa-9-azaspiro[4.5]decane (PubChem CID 138001864) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is 9-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2,6-dioxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name9-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2,6-dioxa-9-azaspiro[4.5]decane
PubChem CID138001864
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC Name9-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2,6-dioxa-9-azaspiro[4.5]decane
SMILESCCn1c(CC(F)(F)F)nnc1N1CCOC2(CCOC2)C1
InChIInChI=1S/C13H19F3N4O2/c1-2-20-10(7-13(14,15)16)17-18-11(20)19-4-6-22-12(8-19)3-5-21-9-12/h2-9H2,1H3
InChIKeyVQNXHQNSLSIOCV-UHFFFAOYSA-N
XLogP1.40
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2,6-dioxa-9-azaspiro[4.5]decane with MolForge

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Related Compounds

3-[(3R)-3-methoxyoxolan-3-yl]-6,6-dimethyl-7,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine
CID 164633944
4-[4-Ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine
CID 136549285
4-[4-Methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine
CID 138001822
4-[4-(2-Methylpropyl)-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-propan-2-ylmorpholine
CID 138001899
4-(5-Cyclobutyl-4-ethyl-1,2,4-triazol-3-yl)-2-(difluoromethyl)-2-methylmorpholine
CID 154744348
(2S,3S)-3-methyl-4-[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-(trifluoromethyl)morpholine
CID 154765288
(6R)-6-(methoxymethyl)-2,2-dimethyl-4-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]morpholine
CID 167796797
3-Chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-methyl-1,2,4-triazole
CID 104766105
3-Tert-butyl-5-chloro-4-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazole
CID 104766106
3-Chloro-4-[(3-methoxyoxolan-3-yl)methyl]-5-propyl-1,2,4-triazole
CID 104766108
3-Chloro-5-cyclopropyl-4-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazole
CID 104766110
3-Chloro-5-ethyl-4-[(3-methoxyoxolan-3-yl)methyl]-1,2,4-triazole
CID 104766111

Frequently Asked Questions

What is the IUPAC name of 9-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2,6-dioxa-9-azaspiro[4.5]decane?
The IUPAC name of 9-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2,6-dioxa-9-azaspiro[4.5]decane (CID 138001864) is 9-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2,6-dioxa-9-azaspiro[4.5]decane.
What is the SMILES notation for 9-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2,6-dioxa-9-azaspiro[4.5]decane?
The canonical SMILES for 9-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2,6-dioxa-9-azaspiro[4.5]decane is CCn1c(CC(F)(F)F)nnc1N1CCOC2(CCOC2)C1.
What is the InChIKey of 9-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2,6-dioxa-9-azaspiro[4.5]decane?
The InChIKey is VQNXHQNSLSIOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-2-20-10(7-13(14,15)16)17-18-11(20)19-4-6-22-12(8-19)3-5-21-9-12/h2-9H2,1H3.
What are the key properties of 9-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2,6-dioxa-9-azaspiro[4.5]decane?
9-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2,6-dioxa-9-azaspiro[4.5]decane has a molecular weight of 320.32 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2,6-dioxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 138001864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).