2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one

C5H6F3N3O2 — CID 155071405

IUPAC2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1C(F)[C@H](O)C(F)F
InChIInChI=1S/C5H6F3N3O2/c6-3(7)2(12)4(8)11-5(13)9-1-10-11/h1-4,12H,(H,9,10,13)/t2-,4?/m1/s1
InChIKeyGFYOASCFJCTGEM-DPAZEOEGSA-N
MW197.12 g/mol
LogP-0.33
Rot. Bonds3

About 2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one

2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one (PubChem CID 155071405) has the molecular formula C5H6F3N3O2 and a molecular weight of 197.12 g/mol. Its IUPAC name is 2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one
PubChem CID155071405
Molecular FormulaC5H6F3N3O2
Molecular Weight197.12 g/mol
Exact Mass197.04
IUPAC Name2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1C(F)[C@H](O)C(F)F
InChIInChI=1S/C5H6F3N3O2/c6-3(7)2(12)4(8)11-5(13)9-1-10-11/h1-4,12H,(H,9,10,13)/t2-,4?/m1/s1
InChIKeyGFYOASCFJCTGEM-DPAZEOEGSA-N
XLogP-0.33
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.12
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one (CID 155071405) is 2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one is O=c1[nH]cnn1C(F)[C@H](O)C(F)F.
What is the InChIKey of 2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one?
The InChIKey is GFYOASCFJCTGEM-DPAZEOEGSA-N. The full InChI is InChI=1S/C5H6F3N3O2/c6-3(7)2(12)4(8)11-5(13)9-1-10-11/h1-4,12H,(H,9,10,13)/t2-,4?/m1/s1.
What are the key properties of 2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one?
2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one has a molecular weight of 197.12 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 155071405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).