1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-fluoroethyl]-1,2,4-triazole-3-carboxamide

C8H13FN4O4 — CID 165340727

IUPAC1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-fluoroethyl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@@H](CF)OC(CO)CO)n1
InChIInChI=1S/C8H13FN4O4/c9-1-6(17-5(2-14)3-15)13-4-11-8(12-13)7(10)16/h4-6,14-15H,1-3H2,(H2,10,16)/t6-/m1/s1
InChIKeyWVEDBRKQIYLGIL-ZCFIWIBFSA-N
MW248.21 g/mol
LogP-1.79
Rot. Bonds7

About 1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-fluoroethyl]-1,2,4-triazole-3-carboxamide

1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-fluoroethyl]-1,2,4-triazole-3-carboxamide (PubChem CID 165340727) has the molecular formula C8H13FN4O4 and a molecular weight of 248.21 g/mol. Its IUPAC name is 1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-fluoroethyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-fluoroethyl]-1,2,4-triazole-3-carboxamide
PubChem CID165340727
Molecular FormulaC8H13FN4O4
Molecular Weight248.21 g/mol
Exact Mass248.09
IUPAC Name1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-fluoroethyl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn([C@@H](CF)OC(CO)CO)n1
InChIInChI=1S/C8H13FN4O4/c9-1-6(17-5(2-14)3-15)13-4-11-8(12-13)7(10)16/h4-6,14-15H,1-3H2,(H2,10,16)/t6-/m1/s1
InChIKeyWVEDBRKQIYLGIL-ZCFIWIBFSA-N
XLogP-1.79
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 10489511
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 10633086
1-(2-Hydroxyethoxymethyl)-1,2,4-triazole-3-carboxamide
CID 14038870
1-[(4-Fluoro-1,3-dihydroxybutan-2-yl)oxymethyl]-1,2,4-triazole-3-carboxamide
CID 44374385
1-(1,5-Dihydroxy-3-oxapent-2-yl)-1,2,4-triazole-5-carboxamide
CID 189928
1-(2-Hydroxyethoxymethyl)-1,2,4-tiazole-5-carboxamide
CID 125963
1-[(2S,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 71450956
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 71458128
1-[4-Fluoro-4-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 18783265
1-[(2S,4S)-4-fluoro-4-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 54226398
1-[(2S,4R)-4-fluoro-4-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 54226399
1-[(2R,4R)-4-fluoro-4-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 70294593

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-fluoroethyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-fluoroethyl]-1,2,4-triazole-3-carboxamide (CID 165340727) is 1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-fluoroethyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-fluoroethyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-fluoroethyl]-1,2,4-triazole-3-carboxamide is NC(=O)c1ncn([C@@H](CF)OC(CO)CO)n1.
What is the InChIKey of 1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-fluoroethyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is WVEDBRKQIYLGIL-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H13FN4O4/c9-1-6(17-5(2-14)3-15)13-4-11-8(12-13)7(10)16/h4-6,14-15H,1-3H2,(H2,10,16)/t6-/m1/s1.
What are the key properties of 1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-fluoroethyl]-1,2,4-triazole-3-carboxamide?
1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-fluoroethyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 248.21 g/mol, XLogP of -1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1,3-dihydroxypropan-2-yloxy)-2-fluoroethyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 165340727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).