4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one

C5H6F3N3O2 — CID 155071376

IUPAC4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C(F)[C@H](O)C(F)F
InChIInChI=1S/C5H6F3N3O2/c6-3(7)2(12)4(8)11-1-9-10-5(11)13/h1-4,12H,(H,10,13)/t2-,4?/m1/s1
InChIKeyKMAMWGDRSFUEDH-DPAZEOEGSA-N
MW197.12 g/mol
LogP-0.33
Rot. Bonds3

About 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one

4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one (PubChem CID 155071376) has the molecular formula C5H6F3N3O2 and a molecular weight of 197.12 g/mol. Its IUPAC name is 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one
PubChem CID155071376
Molecular FormulaC5H6F3N3O2
Molecular Weight197.12 g/mol
Exact Mass197.04
IUPAC Name4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1C(F)[C@H](O)C(F)F
InChIInChI=1S/C5H6F3N3O2/c6-3(7)2(12)4(8)11-1-9-10-5(11)13/h1-4,12H,(H,10,13)/t2-,4?/m1/s1
InChIKeyKMAMWGDRSFUEDH-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

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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)-3,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one
CID 142564107
4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1H-1,2,4-triazol-5-one
CID 142710606
2-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-4H-1,2,4-triazol-3-one
CID 155071405
3-bromo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one
CID 178624221
4-(3,3-difluoro-2-hydroxypropyl)-1H-1,2,4-triazol-5-one
CID 105649211
4-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazol-5-one
CID 106172595
4-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one
CID 153911815
4-(2-hydroxyethyl)-1H-1,2,4-triazol-5-one
CID 107410747
4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;hydrochloride
CID 155071375
4-(2-hydroxypropyl)-1H-1,2,4-triazol-5-one
CID 107410751

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one (CID 155071376) is 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1C(F)[C@H](O)C(F)F.
What is the InChIKey of 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one?
The InChIKey is KMAMWGDRSFUEDH-DPAZEOEGSA-N. The full InChI is InChI=1S/C5H6F3N3O2/c6-3(7)2(12)4(8)11-1-9-10-5(11)13/h1-4,12H,(H,10,13)/t2-,4?/m1/s1.
What are the key properties of 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one?
4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-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 4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 155071376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).