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

C8H11N3O2 — CID 82408556

IUPAC3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
SMILESCCc1nnc2n1C(C(=O)O)CC2
InChIInChI=1S/C8H11N3O2/c1-2-6-9-10-7-4-3-5(8(12)13)11(6)7/h5H,2-4H2,1H3,(H,12,13)
InChIKeyJMAGEPSRMIHOHR-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.41
Rot. Bonds2

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

3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid (PubChem CID 82408556) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
PubChem CID82408556
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid
SMILESCCc1nnc2n1C(C(=O)O)CC2
InChIInChI=1S/C8H11N3O2/c1-2-6-9-10-7-4-3-5(8(12)13)11(6)7/h5H,2-4H2,1H3,(H,12,13)
InChIKeyJMAGEPSRMIHOHR-UHFFFAOYSA-N
XLogP0.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The IUPAC name of 3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid (CID 82408556) is 3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid.
What is the SMILES notation for 3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The canonical SMILES for 3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid is CCc1nnc2n1C(C(=O)O)CC2.
What is the InChIKey of 3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
The InChIKey is JMAGEPSRMIHOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-2-6-9-10-7-4-3-5(8(12)13)11(6)7/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid?
3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-5-carboxylic acid is sourced from PubChem (CID 82408556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).