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

C10H15F3N4O2 — CID 136768269

IUPAC3-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCC(C(O)C(F)(F)F)CC2)[nH]1
InChIInChI=1S/C10H15F3N4O2/c11-10(12,13)8(18)6-1-3-17(4-2-6)5-7-14-9(19)16-15-7/h6,8,18H,1-5H2,(H2,14,15,16,19)
InChIKeyZHJYTCMDWRWPAH-UHFFFAOYSA-N
MW280.25 g/mol
LogP0.23
Rot. Bonds3

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

3-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136768269) has the molecular formula C10H15F3N4O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is 3-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136768269
Molecular FormulaC10H15F3N4O2
Molecular Weight280.25 g/mol
Exact Mass280.11
IUPAC Name3-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CCC(C(O)C(F)(F)F)CC2)[nH]1
InChIInChI=1S/C10H15F3N4O2/c11-10(12,13)8(18)6-1-3-17(4-2-6)5-7-14-9(19)16-15-7/h6,8,18H,1-5H2,(H2,14,15,16,19)
InChIKeyZHJYTCMDWRWPAH-UHFFFAOYSA-N
XLogP0.23
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[[4-Hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768291
3-[[4-(1-Hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768240
3-[[4-Ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768292
3-[(3-Hydroxy-4-methylpiperidin-1-yl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768295

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136768269) is 3-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CCC(C(O)C(F)(F)F)CC2)[nH]1.
What is the InChIKey of 3-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is ZHJYTCMDWRWPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2/c11-10(12,13)8(18)6-1-3-17(4-2-6)5-7-14-9(19)16-15-7/h6,8,18H,1-5H2,(H2,14,15,16,19).
What are the key properties of 3-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 280.25 g/mol, XLogP of 0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136768269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).