4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1H-1,2,4-triazol-5-one

C5H6F3N3O3 — CID 142710606

IUPAC4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC(O)(O)C(F)(F)F
InChIInChI=1S/C5H6F3N3O3/c6-5(7,8)4(13,14)1-11-2-9-10-3(11)12/h2,13-14H,1H2,(H,10,12)
InChIKeyFNXOUTGHPQAEEV-UHFFFAOYSA-N
MW213.11 g/mol
LogP-1.19
Rot. Bonds2

About 4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1H-1,2,4-triazol-5-one

4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1H-1,2,4-triazol-5-one (PubChem CID 142710606) has the molecular formula C5H6F3N3O3 and a molecular weight of 213.11 g/mol. Its IUPAC name is 4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1H-1,2,4-triazol-5-one
PubChem CID142710606
Molecular FormulaC5H6F3N3O3
Molecular Weight213.11 g/mol
Exact Mass213.04
IUPAC Name4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC(O)(O)C(F)(F)F
InChIInChI=1S/C5H6F3N3O3/c6-5(7,8)4(13,14)1-11-2-9-10-3(11)12/h2,13-14H,1H2,(H,10,12)
InChIKeyFNXOUTGHPQAEEV-UHFFFAOYSA-N
XLogP-1.19
TPSA91.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.11
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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
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-[(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
4-[(2S)-1,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;hydrochloride
CID 155071375

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1H-1,2,4-triazol-5-one (CID 142710606) is 4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1CC(O)(O)C(F)(F)F.
What is the InChIKey of 4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is FNXOUTGHPQAEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N3O3/c6-5(7,8)4(13,14)1-11-2-9-10-3(11)12/h2,13-14H,1H2,(H,10,12).
What are the key properties of 4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1H-1,2,4-triazol-5-one?
4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 213.11 g/mol, XLogP of -1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoro-2,2-dihydroxypropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 142710606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).