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

C9H13F3N4O — CID 136520359

IUPAC3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCC(C(F)(F)F)C2)[nH]1
InChIInChI=1S/C9H13F3N4O/c10-9(11,12)6-2-1-3-16(4-6)5-7-13-8(17)15-14-7/h6H,1-5H2,(H2,13,14,15,17)
InChIKeyHIDOHRZOYPOWIO-UHFFFAOYSA-N
MW250.22 g/mol
LogP0.87
Rot. Bonds2

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

3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136520359) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136520359
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCCC(C(F)(F)F)C2)[nH]1
InChIInChI=1S/C9H13F3N4O/c10-9(11,12)6-2-1-3-16(4-6)5-7-13-8(17)15-14-7/h6H,1-5H2,(H2,13,14,15,17)
InChIKeyHIDOHRZOYPOWIO-UHFFFAOYSA-N
XLogP0.87
TPSA64.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
2-methyl-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-4H-1,2,4-triazol-3-one
CID 136530354
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
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
3-(Piperidin-1-ylmethyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 137265712
3-(1-Methylpiperidin-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136966017

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136520359) is 3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CCCC(C(F)(F)F)C2)[nH]1.
What is the InChIKey of 3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is HIDOHRZOYPOWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c10-9(11,12)6-2-1-3-16(4-6)5-7-13-8(17)15-14-7/h6H,1-5H2,(H2,13,14,15,17).
What are the key properties of 3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 250.22 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136520359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).