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

C9H13F3N4O2 — CID 136768291

IUPAC3-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCC(O)(C(F)(F)F)CC2)[nH]1
InChIInChI=1S/C9H13F3N4O2/c10-9(11,12)8(18)1-3-16(4-2-8)5-6-13-7(17)15-14-6/h18H,1-5H2,(H2,13,14,15,17)
InChIKeyUBNNLTKIVDBXKJ-UHFFFAOYSA-N
MW266.22 g/mol
LogP-0.01
Rot. Bonds2

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

3-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136768291) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 3-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136768291
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name3-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCC(O)(C(F)(F)F)CC2)[nH]1
InChIInChI=1S/C9H13F3N4O2/c10-9(11,12)8(18)1-3-16(4-2-8)5-6-13-7(17)15-14-6/h18H,1-5H2,(H2,13,14,15,17)
InChIKeyUBNNLTKIVDBXKJ-UHFFFAOYSA-N
XLogP-0.01
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(2,2,2-Trifluoroethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136548390
3-[[4-(2,2,2-Trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768269

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136768291) is 3-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CCC(O)(C(F)(F)F)CC2)[nH]1.
What is the InChIKey of 3-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is UBNNLTKIVDBXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c10-9(11,12)8(18)1-3-16(4-2-8)5-6-13-7(17)15-14-6/h18H,1-5H2,(H2,13,14,15,17).
What are the key properties of 3-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 266.22 g/mol, XLogP of -0.01, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136768291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).