3-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid

C7H8FN3O2 — CID 102534212

IUPAC3-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
SMILESO=C(O)C1CCc2nnc(CF)n21
InChIInChI=1S/C7H8FN3O2/c8-3-6-10-9-5-2-1-4(7(12)13)11(5)6/h4H,1-3H2,(H,12,13)
InChIKeyGCDZSRDKIUFVIF-UHFFFAOYSA-N
MW185.16 g/mol
LogP0.32
Rot. Bonds2

About 3-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid

3-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid (PubChem CID 102534212) has the molecular formula C7H8FN3O2 and a molecular weight of 185.16 g/mol. Its IUPAC name is 3-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
PubChem CID102534212
Molecular FormulaC7H8FN3O2
Molecular Weight185.16 g/mol
Exact Mass185.06
IUPAC Name3-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
SMILESO=C(O)C1CCc2nnc(CF)n21
InChIInChI=1S/C7H8FN3O2/c8-3-6-10-9-5-2-1-4(7(12)13)11(5)6/h4H,1-3H2,(H,12,13)
InChIKeyGCDZSRDKIUFVIF-UHFFFAOYSA-N
XLogP0.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.16
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The IUPAC name of 3-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid (CID 102534212) is 3-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid.
What is the SMILES notation for 3-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The canonical SMILES for 3-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid is O=C(O)C1CCc2nnc(CF)n21.
What is the InChIKey of 3-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The InChIKey is GCDZSRDKIUFVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN3O2/c8-3-6-10-9-5-2-1-4(7(12)13)11(5)6/h4H,1-3H2,(H,12,13).
What are the key properties of 3-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
3-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid has a molecular weight of 185.16 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid is sourced from PubChem (CID 102534212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).