7-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane

C13H19F3N4O — CID 154741513

IUPAC7-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane
SMILESCCn1c(CC(F)(F)F)nnc1N1CCC2(CCOC2)C1
InChIInChI=1S/C13H19F3N4O/c1-2-20-10(7-13(14,15)16)17-18-11(20)19-5-3-12(8-19)4-6-21-9-12/h2-9H2,1H3
InChIKeyPOMCXEZAJJLHBV-UHFFFAOYSA-N
MW304.32 g/mol
LogP2.02
Rot. Bonds3

About 7-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane

7-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane (PubChem CID 154741513) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 7-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name7-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane
PubChem CID154741513
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name7-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane
SMILESCCn1c(CC(F)(F)F)nnc1N1CCC2(CCOC2)C1
InChIInChI=1S/C13H19F3N4O/c1-2-20-10(7-13(14,15)16)17-18-11(20)19-5-3-12(8-19)4-6-21-9-12/h2-9H2,1H3
InChIKeyPOMCXEZAJJLHBV-UHFFFAOYSA-N
XLogP2.02
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of 7-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane (CID 154741513) is 7-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for 7-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for 7-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane is CCn1c(CC(F)(F)F)nnc1N1CCC2(CCOC2)C1.
What is the InChIKey of 7-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane?
The InChIKey is POMCXEZAJJLHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-2-20-10(7-13(14,15)16)17-18-11(20)19-5-3-12(8-19)4-6-21-9-12/h2-9H2,1H3.
What are the key properties of 7-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane?
7-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane has a molecular weight of 304.32 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-2-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 154741513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).