(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid

C8H10FN3O2 — CID 137408030

IUPAC(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
SMILESCC[C@@H]1C[C@H](F)c2nc(C(=O)O)nn21
InChIInChI=1S/C8H10FN3O2/c1-2-4-3-5(9)7-10-6(8(13)14)11-12(4)7/h4-5H,2-3H2,1H3,(H,13,14)/t4-,5+/m1/s1
InChIKeySQJPUBXXHNQPLE-UHNVWZDZSA-N
MW199.19 g/mol
LogP1.34
Rot. Bonds2

About (5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid

(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid (PubChem CID 137408030) has the molecular formula C8H10FN3O2 and a molecular weight of 199.19 g/mol. Its IUPAC name is (5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid.

Molecular Properties

Compound Name(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
PubChem CID137408030
Molecular FormulaC8H10FN3O2
Molecular Weight199.19 g/mol
Exact Mass199.08
IUPAC Name(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
SMILESCC[C@@H]1C[C@H](F)c2nc(C(=O)O)nn21
InChIInChI=1S/C8H10FN3O2/c1-2-4-3-5(9)7-10-6(8(13)14)11-12(4)7/h4-5H,2-3H2,1H3,(H,13,14)/t4-,5+/m1/s1
InChIKeySQJPUBXXHNQPLE-UHNVWZDZSA-N
XLogP1.34
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.19
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid?
The IUPAC name of (5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid (CID 137408030) is (5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid.
What is the SMILES notation for (5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid?
The canonical SMILES for (5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid is CC[C@@H]1C[C@H](F)c2nc(C(=O)O)nn21.
What is the InChIKey of (5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid?
The InChIKey is SQJPUBXXHNQPLE-UHNVWZDZSA-N. The full InChI is InChI=1S/C8H10FN3O2/c1-2-4-3-5(9)7-10-6(8(13)14)11-12(4)7/h4-5H,2-3H2,1H3,(H,13,14)/t4-,5+/m1/s1.
What are the key properties of (5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid?
(5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid has a molecular weight of 199.19 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5-ethyl-7-fluoro-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid is sourced from PubChem (CID 137408030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).