3-[[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C12H17F3N4O — CID 137242360

IUPAC3-[[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CC[C@H](C(F)(F)F)C3(CCC3)C2)[nH]1
InChIInChI=1S/C12H17F3N4O/c13-12(14,15)8-2-5-19(7-11(8)3-1-4-11)6-9-16-10(20)18-17-9/h8H,1-7H2,(H2,16,17,18,20)/t8-/m0/s1
InChIKeyGCKOLTXMZYIZTJ-QMMMGPOBSA-N
MW290.29 g/mol
LogP1.65
Rot. Bonds2

About 3-[[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137242360) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-[[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137242360
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name3-[[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CC[C@H](C(F)(F)F)C3(CCC3)C2)[nH]1
InChIInChI=1S/C12H17F3N4O/c13-12(14,15)8-2-5-19(7-11(8)3-1-4-11)6-9-16-10(20)18-17-9/h8H,1-7H2,(H2,16,17,18,20)/t8-/m0/s1
InChIKeyGCKOLTXMZYIZTJ-QMMMGPOBSA-N
XLogP1.65
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(Trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136520359
3-[[3-(2,2,2-Trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136548390
3-[[9-(Trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137219169
3-[[(9R)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137242359

Frequently Asked Questions

What is the IUPAC name of 3-[[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137242360) is 3-[[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CC[C@H](C(F)(F)F)C3(CCC3)C2)[nH]1.
What is the InChIKey of 3-[[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is GCKOLTXMZYIZTJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17F3N4O/c13-12(14,15)8-2-5-19(7-11(8)3-1-4-11)6-9-16-10(20)18-17-9/h8H,1-7H2,(H2,16,17,18,20)/t8-/m0/s1.
What are the key properties of 3-[[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 290.29 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137242360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).