3-[[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

C8H13FN4O2 — CID 139012674

IUPAC3-[[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CC(F)CC2CO)[nH]1
InChIInChI=1S/C8H13FN4O2/c9-5-1-6(4-14)13(2-5)3-7-10-8(15)12-11-7/h5-6,14H,1-4H2,(H2,10,11,12,15)
InChIKeySDFIGNQSBGJSNJ-UHFFFAOYSA-N
MW216.22 g/mol
LogP-1.00
Rot. Bonds3

About 3-[[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 139012674) has the molecular formula C8H13FN4O2 and a molecular weight of 216.22 g/mol. Its IUPAC name is 3-[[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID139012674
Molecular FormulaC8H13FN4O2
Molecular Weight216.22 g/mol
Exact Mass216.10
IUPAC Name3-[[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(CN2CC(F)CC2CO)[nH]1
InChIInChI=1S/C8H13FN4O2/c9-5-1-6(4-14)13(2-5)3-7-10-8(15)12-11-7/h5-6,14H,1-4H2,(H2,10,11,12,15)
InChIKeySDFIGNQSBGJSNJ-UHFFFAOYSA-N
XLogP-1.00
TPSA85.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(3-Hydroxypropyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136768235

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 139012674) is 3-[[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(CN2CC(F)CC2CO)[nH]1.
What is the InChIKey of 3-[[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is SDFIGNQSBGJSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN4O2/c9-5-1-6(4-14)13(2-5)3-7-10-8(15)12-11-7/h5-6,14H,1-4H2,(H2,10,11,12,15).
What are the key properties of 3-[[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 216.22 g/mol, XLogP of -1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 139012674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).