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

C8H11N3O2 — CID 66839495

IUPAC3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid
SMILESCCc1nnc2n1CCC2C(=O)O
InChIInChI=1S/C8H11N3O2/c1-2-6-9-10-7-5(8(12)13)3-4-11(6)7/h5H,2-4H2,1H3,(H,12,13)
InChIKeyNNXGLRQLISXCBS-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-7-carboxylic acid

3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid (PubChem CID 66839495) 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-7-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid
PubChem CID66839495
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-7-carboxylic acid
SMILESCCc1nnc2n1CCC2C(=O)O
InChIInChI=1S/C8H11N3O2/c1-2-6-9-10-7-5(8(12)13)3-4-11(6)7/h5H,2-4H2,1H3,(H,12,13)
InChIKeyNNXGLRQLISXCBS-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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Related Compounds

5H,6H,7H-pyrrolo(2,1-c)(1,2,4)triazole-6-carboxylic acid hydrochloride
CID 138990977
methyl3-(aminomethyl)-5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylatedihydrochloride
CID 138991004
3,7-dimethyl-5H,6H,7H-pyrrolo(2,1-c)(1,2,4)triazole-7-carboxylic acid hydrochloride
CID 139026663
1-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709462
6,7-Dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylic acid
CID 83815373
3,7-dimethyl-5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid
CID 139026664
ethyl 3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylate
CID 57907459
3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid
CID 57907485
(7R)-3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid
CID 68186946
3-(1-Methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl)propanoic acid
CID 83891736
3-(4,5-Dimethyl-1,2,4-triazol-3-yl)-2-methylbutanoic acid
CID 103501132
2-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-yl}acetic acid
CID 23008635

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid?
The IUPAC name of 3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid (CID 66839495) is 3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid.
What is the SMILES notation for 3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid?
The canonical SMILES for 3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid is CCc1nnc2n1CCC2C(=O)O.
What is the InChIKey of 3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-carboxylic acid?
The InChIKey is NNXGLRQLISXCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-2-6-9-10-7-5(8(12)13)3-4-11(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-7-carboxylic acid?
3-ethyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-7-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-7-carboxylic acid is sourced from PubChem (CID 66839495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).