4-[(2S)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one

C5H9N3O2 — CID 107410787

IUPAC4-[(2S)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one
SMILESC[C@@H](CO)n1cn[nH]c1=O
InChIInChI=1S/C5H9N3O2/c1-4(2-9)8-3-6-7-5(8)10/h3-4,9H,2H2,1H3,(H,7,10)/t4-/m0/s1
InChIKeyLZLYXUFFWJNPDD-BYPYZUCNSA-N
MW143.15 g/mol
LogP-0.88
Rot. Bonds2

About 4-[(2S)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one

4-[(2S)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one (PubChem CID 107410787) has the molecular formula C5H9N3O2 and a molecular weight of 143.15 g/mol. Its IUPAC name is 4-[(2S)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(2S)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one
PubChem CID107410787
Molecular FormulaC5H9N3O2
Molecular Weight143.15 g/mol
Exact Mass143.07
IUPAC Name4-[(2S)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one
SMILESC[C@@H](CO)n1cn[nH]c1=O
InChIInChI=1S/C5H9N3O2/c1-4(2-9)8-3-6-7-5(8)10/h3-4,9H,2H2,1H3,(H,7,10)/t4-/m0/s1
InChIKeyLZLYXUFFWJNPDD-BYPYZUCNSA-N
XLogP-0.88
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.15
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(2S)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one (CID 107410787) is 4-[(2S)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(2S)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(2S)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one is C[C@@H](CO)n1cn[nH]c1=O.
What is the InChIKey of 4-[(2S)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is LZLYXUFFWJNPDD-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H9N3O2/c1-4(2-9)8-3-6-7-5(8)10/h3-4,9H,2H2,1H3,(H,7,10)/t4-/m0/s1.
What are the key properties of 4-[(2S)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one?
4-[(2S)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 143.15 g/mol, XLogP of -0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-hydroxypropan-2-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).