3-[[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C7H11F3N4O2 — CID 136768298

IUPAC3-[[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN(Cc1n[nH]c(=O)[nH]1)CC(O)C(F)(F)F
InChIInChI=1S/C7H11F3N4O2/c1-14(2-4(15)7(8,9)10)3-5-11-6(16)13-12-5/h4,15H,2-3H2,1H3,(H2,11,12,13,16)
InChIKeyVLYLOWQMZSTNEU-UHFFFAOYSA-N
MW240.18 g/mol
LogP-0.55
Rot. Bonds4

About 3-[[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136768298) has the molecular formula C7H11F3N4O2 and a molecular weight of 240.18 g/mol. Its IUPAC name is 3-[[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136768298
Molecular FormulaC7H11F3N4O2
Molecular Weight240.18 g/mol
Exact Mass240.08
IUPAC Name3-[[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESCN(Cc1n[nH]c(=O)[nH]1)CC(O)C(F)(F)F
InChIInChI=1S/C7H11F3N4O2/c1-14(2-4(15)7(8,9)10)3-5-11-6(16)13-12-5/h4,15H,2-3H2,1H3,(H2,11,12,13,16)
InChIKeyVLYLOWQMZSTNEU-UHFFFAOYSA-N
XLogP-0.55
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[(2S)-2,3-dihydroxypropyl]-(3,3,3-trifluoropropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768255
3-[[3-Hydroxypropyl(methyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136596355
3-[2-(Dimethylamino)-1-hydroxyethyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 175515951
3-[[2-Hydroxypropyl(propan-2-yl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768237

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136768298) is 3-[[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is CN(Cc1n[nH]c(=O)[nH]1)CC(O)C(F)(F)F.
What is the InChIKey of 3-[[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is VLYLOWQMZSTNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N4O2/c1-14(2-4(15)7(8,9)10)3-5-11-6(16)13-12-5/h4,15H,2-3H2,1H3,(H2,11,12,13,16).
What are the key properties of 3-[[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 240.18 g/mol, XLogP of -0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136768298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).