3-[[3-(2,2,2-trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C10H15F3N4O — CID 136548390

IUPAC3-[[3-(2,2,2-trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCC(CC(F)(F)F)C2)[nH]1
InChIInChI=1S/C10H15F3N4O/c11-10(12,13)4-7-2-1-3-17(5-7)6-8-14-9(18)16-15-8/h7H,1-6H2,(H2,14,15,16,18)
InChIKeyXVDAWCCDTBADFY-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.26
Rot. Bonds3

About 3-[[3-(2,2,2-trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[3-(2,2,2-trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136548390) has the molecular formula C10H15F3N4O and a molecular weight of 264.25 g/mol. Its IUPAC name is 3-[[3-(2,2,2-trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[3-(2,2,2-trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136548390
Molecular FormulaC10H15F3N4O
Molecular Weight264.25 g/mol
Exact Mass264.12
IUPAC Name3-[[3-(2,2,2-trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCC(CC(F)(F)F)C2)[nH]1
InChIInChI=1S/C10H15F3N4O/c11-10(12,13)4-7-2-1-3-17(5-7)6-8-14-9(18)16-15-8/h7H,1-6H2,(H2,14,15,16,18)
InChIKeyXVDAWCCDTBADFY-UHFFFAOYSA-N
XLogP1.26
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[3-(2,2,2-trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

3-piperidin-4-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 116013730
3-piperidin-3-yl-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 116013731
3-[[3-(Trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136520359
2-methyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4H-1,2,4-triazol-3-one
CID 136530354
3-[[4-Hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768291
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
3-[[(9S)-9-(trifluoromethyl)-6-azaspiro[3.5]nonan-6-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137242360
3-[[1-[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]ethylamino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 145876455
N-[(2,2-difluorocyclopentyl)methyl]-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 154766844
3-(2-Piperidin-4-ylethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 135965367
3-(Piperidin-3-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136156131

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2,2,2-trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[3-(2,2,2-trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136548390) is 3-[[3-(2,2,2-trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[3-(2,2,2-trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[3-(2,2,2-trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CCCC(CC(F)(F)F)C2)[nH]1.
What is the InChIKey of 3-[[3-(2,2,2-trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is XVDAWCCDTBADFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O/c11-10(12,13)4-7-2-1-3-17(5-7)6-8-14-9(18)16-15-8/h7H,1-6H2,(H2,14,15,16,18).
What are the key properties of 3-[[3-(2,2,2-trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[3-(2,2,2-trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 264.25 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2,2,2-trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136548390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).