4-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazol-5-one

C5H7F2N3O2 — CID 106172595

IUPAC4-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC(F)(F)CO
InChIInChI=1S/C5H7F2N3O2/c6-5(7,2-11)1-10-3-8-9-4(10)12/h3,11H,1-2H2,(H,9,12)
InChIKeyCSRMIQGBVNSRJP-UHFFFAOYSA-N
MW179.13 g/mol
LogP-0.80
Rot. Bonds3

About 4-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazol-5-one

4-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazol-5-one (PubChem CID 106172595) has the molecular formula C5H7F2N3O2 and a molecular weight of 179.13 g/mol. Its IUPAC name is 4-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazol-5-one
PubChem CID106172595
Molecular FormulaC5H7F2N3O2
Molecular Weight179.13 g/mol
Exact Mass179.05
IUPAC Name4-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CC(F)(F)CO
InChIInChI=1S/C5H7F2N3O2/c6-5(7,2-11)1-10-3-8-9-4(10)12/h3,11H,1-2H2,(H,9,12)
InChIKeyCSRMIQGBVNSRJP-UHFFFAOYSA-N
XLogP-0.80
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 5-0.80
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
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
4-(3-hydroxypropyl)-1H-1,2,4-triazol-5-one
CID 107410746
4-(3-hydroxy-2-methylpropyl)-1H-1,2,4-triazol-5-one
CID 107410775
4-(3-hydroxy-2,2-dimethylpropyl)-1H-1,2,4-triazol-5-one
CID 107410804

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazol-5-one (CID 106172595) is 4-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1CC(F)(F)CO.
What is the InChIKey of 4-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazol-5-one?
The InChIKey is CSRMIQGBVNSRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N3O2/c6-5(7,2-11)1-10-3-8-9-4(10)12/h3,11H,1-2H2,(H,9,12).
What are the key properties of 4-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazol-5-one?
4-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazol-5-one has a molecular weight of 179.13 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-3-hydroxypropyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 106172595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).