6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid

C8H11N3O2 — CID 126815797

IUPAC6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid
SMILESO=C(O)C1CCc2nncn2CC1
InChIInChI=1S/C8H11N3O2/c12-8(13)6-1-2-7-10-9-5-11(7)4-3-6/h5-6H,1-4H2,(H,12,13)
InChIKeyZIEDBEUNEFOFHY-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.32
Rot. Bonds1

About 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid

6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid (PubChem CID 126815797) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid
PubChem CID126815797
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid
SMILESO=C(O)C1CCc2nncn2CC1
InChIInChI=1S/C8H11N3O2/c12-8(13)6-1-2-7-10-9-5-11(7)4-3-6/h5-6H,1-4H2,(H,12,13)
InChIKeyZIEDBEUNEFOFHY-UHFFFAOYSA-N
XLogP0.32
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
CID 106498752
N-(4-methyl-2-oxo-1H-quinolin-6-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxamide
CID 166252921
N-(cyclopentylmethyl)-N-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 154759257
3-cyclopropyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)imidazolidin-4-one
CID 128525361
[(1S,4R,5S,6R)-5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptan-2-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)methanone
CID 167938890
N-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 128525139
5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2,7-dicarboxylic acid
CID 83966379
1-[2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetyl]piperidine-4-carboxylic acid
CID 103248696
6-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 129061172
4-(pyridin-4-ylmethylidene)cyclohexane-1-carboxylic acid
CID 126845931
2-(1-methylpyrrolidin-3-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid
CID 117153245
2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid;hydrochloride
CID 126796985

Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid?
The IUPAC name of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid (CID 126815797) is 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid.
What is the SMILES notation for 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid?
The canonical SMILES for 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid is O=C(O)C1CCc2nncn2CC1.
What is the InChIKey of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid?
The InChIKey is ZIEDBEUNEFOFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c12-8(13)6-1-2-7-10-9-5-11(7)4-3-6/h5-6H,1-4H2,(H,12,13).
What are the key properties of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid?
6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid has a molecular weight of 181.19 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid is sourced from PubChem (CID 126815797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).