4-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one

C7H9F2N3O4 — CID 170898620

IUPAC4-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C7H9F2N3O4/c8-7(9)4(14)3(1-13)16-5(7)12-2-10-11-6(12)15/h2-5,13-14H,1H2,(H,11,15)/t3-,4-,5-/m1/s1
InChIKeyHMXCZHNTMWFANY-UOWFLXDJSA-N
MW237.16 g/mol
LogP-1.54
Rot. Bonds2

About 4-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one

4-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one (PubChem CID 170898620) has the molecular formula C7H9F2N3O4 and a molecular weight of 237.16 g/mol. Its IUPAC name is 4-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one
PubChem CID170898620
Molecular FormulaC7H9F2N3O4
Molecular Weight237.16 g/mol
Exact Mass237.06
IUPAC Name4-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C7H9F2N3O4/c8-7(9)4(14)3(1-13)16-5(7)12-2-10-11-6(12)15/h2-5,13-14H,1H2,(H,11,15)/t3-,4-,5-/m1/s1
InChIKeyHMXCZHNTMWFANY-UOWFLXDJSA-N
XLogP-1.54
TPSA100.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.16
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 162572157
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(fluoromethyl)pyrimidine-2,4-dione
CID 122372739
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 146404049
1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
CID 122453706
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396
3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one
CID 162572960
(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 11644920

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one (CID 170898620) is 4-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F.
What is the InChIKey of 4-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is HMXCZHNTMWFANY-UOWFLXDJSA-N. The full InChI is InChI=1S/C7H9F2N3O4/c8-7(9)4(14)3(1-13)16-5(7)12-2-10-11-6(12)15/h2-5,13-14H,1H2,(H,11,15)/t3-,4-,5-/m1/s1.
What are the key properties of 4-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one?
4-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 237.16 g/mol, XLogP of -1.54, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 170898620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).