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

C9H15F3N4O3 — CID 136768255

IUPAC3-[[[(2S)-2,3-dihydroxypropyl]-(3,3,3-trifluoropropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN(CCC(F)(F)F)C[C@H](O)CO)[nH]1
InChIInChI=1S/C9H15F3N4O3/c10-9(11,12)1-2-16(3-6(18)5-17)4-7-13-8(19)15-14-7/h6,17-18H,1-5H2,(H2,13,14,15,19)/t6-/m0/s1
InChIKeyHTKFTUPWMFPVSW-LURJTMIESA-N
MW284.24 g/mol
LogP-0.79
Rot. Bonds7

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

3-[[[(2S)-2,3-dihydroxypropyl]-(3,3,3-trifluoropropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136768255) has the molecular formula C9H15F3N4O3 and a molecular weight of 284.24 g/mol. Its IUPAC name is 3-[[[(2S)-2,3-dihydroxypropyl]-(3,3,3-trifluoropropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[[(2S)-2,3-dihydroxypropyl]-(3,3,3-trifluoropropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136768255
Molecular FormulaC9H15F3N4O3
Molecular Weight284.24 g/mol
Exact Mass284.11
IUPAC Name3-[[[(2S)-2,3-dihydroxypropyl]-(3,3,3-trifluoropropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN(CCC(F)(F)F)C[C@H](O)CO)[nH]1
InChIInChI=1S/C9H15F3N4O3/c10-9(11,12)1-2-16(3-6(18)5-17)4-7-13-8(19)15-14-7/h6,17-18H,1-5H2,(H2,13,14,15,19)/t6-/m0/s1
InChIKeyHTKFTUPWMFPVSW-LURJTMIESA-N
XLogP-0.79
TPSA105.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[Methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768298
3-[[2-Hydroxyethyl(3-hydroxypropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768239

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2,3-dihydroxypropyl]-(3,3,3-trifluoropropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[[(2S)-2,3-dihydroxypropyl]-(3,3,3-trifluoropropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 136768255) is 3-[[[(2S)-2,3-dihydroxypropyl]-(3,3,3-trifluoropropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[[(2S)-2,3-dihydroxypropyl]-(3,3,3-trifluoropropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[[(2S)-2,3-dihydroxypropyl]-(3,3,3-trifluoropropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CN(CCC(F)(F)F)C[C@H](O)CO)[nH]1.
What is the InChIKey of 3-[[[(2S)-2,3-dihydroxypropyl]-(3,3,3-trifluoropropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is HTKFTUPWMFPVSW-LURJTMIESA-N. The full InChI is InChI=1S/C9H15F3N4O3/c10-9(11,12)1-2-16(3-6(18)5-17)4-7-13-8(19)15-14-7/h6,17-18H,1-5H2,(H2,13,14,15,19)/t6-/m0/s1.
What are the key properties of 3-[[[(2S)-2,3-dihydroxypropyl]-(3,3,3-trifluoropropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[[(2S)-2,3-dihydroxypropyl]-(3,3,3-trifluoropropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 284.24 g/mol, XLogP of -0.79, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2,3-dihydroxypropyl]-(3,3,3-trifluoropropyl)amino]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136768255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).