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

C5H6F3N3O2 — CID 142564107

IUPAC2-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1C[C@H](O)C(F)(F)F
InChIInChI=1S/C5H6F3N3O2/c6-5(7,8)3(12)1-11-4(13)9-2-10-11/h2-3,12H,1H2,(H,9,10,13)/t3-/m0/s1
InChIKeyKDJAGKKPGHVTJQ-VKHMYHEASA-N
MW197.12 g/mol
LogP-0.51
Rot. Bonds2

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

2-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one (PubChem CID 142564107) has the molecular formula C5H6F3N3O2 and a molecular weight of 197.12 g/mol. Its IUPAC name is 2-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one
PubChem CID142564107
Molecular FormulaC5H6F3N3O2
Molecular Weight197.12 g/mol
Exact Mass197.04
IUPAC Name2-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one
SMILESO=c1[nH]cnn1C[C@H](O)C(F)(F)F
InChIInChI=1S/C5H6F3N3O2/c6-5(7,8)3(12)1-11-4(13)9-2-10-11/h2-3,12H,1H2,(H,9,10,13)/t3-/m0/s1
InChIKeyKDJAGKKPGHVTJQ-VKHMYHEASA-N
XLogP-0.51
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.12
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one
CID 105649113
4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one
CID 132088083
2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one
CID 155071405
4-(3,3-difluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one
CID 105649211
4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one
CID 153911815
4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one
CID 155071376
2-(3-hydroxybutan-2-yl)-4H-1,2,4-triazol-3-one
CID 135993034
2-[(2R,3S)-3-hydroxybutan-2-yl]-4H-1,2,4-triazol-3-one
CID 135993035
2-[(2S,3S)-3-hydroxybutan-2-yl]-4H-1,2,4-triazol-3-one
CID 135993036
2-(2-hydroxyethyl)-4H-1,2,4-triazol-3-one
CID 137241756
2-(2,3-dihydroxypropyl)-4H-1,2,4-triazol-3-one
CID 160836857

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one?
The IUPAC name of 2-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one (CID 142564107) is 2-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one is O=c1[nH]cnn1C[C@H](O)C(F)(F)F.
What is the InChIKey of 2-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one?
The InChIKey is KDJAGKKPGHVTJQ-VKHMYHEASA-N. The full InChI is InChI=1S/C5H6F3N3O2/c6-5(7,8)3(12)1-11-4(13)9-2-10-11/h2-3,12H,1H2,(H,9,10,13)/t3-/m0/s1.
What are the key properties of 2-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one?
2-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one has a molecular weight of 197.12 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 142564107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).