3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C7H11F3N4O — CID 137148250

IUPAC3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC[C@@H](CC(F)(F)F)NCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H11F3N4O/c1-4(2-7(8,9)10)11-3-5-12-6(15)14-13-5/h4,11H,2-3H2,1H3,(H2,12,13,14,15)/t4-/m0/s1
InChIKeyYZHWIKKGEWLARX-BYPYZUCNSA-N
MW224.19 g/mol
LogP0.53
Rot. Bonds4

About 3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 137148250) has the molecular formula C7H11F3N4O and a molecular weight of 224.19 g/mol. Its IUPAC name is 3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID137148250
Molecular FormulaC7H11F3N4O
Molecular Weight224.19 g/mol
Exact Mass224.09
IUPAC Name3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC[C@@H](CC(F)(F)F)NCc1n[nH]c(=O)[nH]1
InChIInChI=1S/C7H11F3N4O/c1-4(2-7(8,9)10)11-3-5-12-6(15)14-13-5/h4,11H,2-3H2,1H3,(H2,12,13,14,15)/t4-/m0/s1
InChIKeyYZHWIKKGEWLARX-BYPYZUCNSA-N
XLogP0.53
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 137148250) is 3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is C[C@@H](CC(F)(F)F)NCc1n[nH]c(=O)[nH]1.
What is the InChIKey of 3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is YZHWIKKGEWLARX-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H11F3N4O/c1-4(2-7(8,9)10)11-3-5-12-6(15)14-13-5/h4,11H,2-3H2,1H3,(H2,12,13,14,15)/t4-/m0/s1.
What are the key properties of 3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 224.19 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 137148250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).