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

C8H12ClN3O2 — CID 126815796

IUPAC6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCc2nncn2CC1
InChIInChI=1S/C8H11N3O2.ClH/c12-8(13)6-1-2-7-10-9-5-11(7)4-3-6;/h5-6H,1-4H2,(H,12,13);1H
InChIKeyQDXWXNCELJQVJQ-UHFFFAOYSA-N
MW217.66 g/mol
LogP0.74
Rot. Bonds1

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

6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid;hydrochloride (PubChem CID 126815796) has the molecular formula C8H12ClN3O2 and a molecular weight of 217.66 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid;hydrochloride
PubChem CID126815796
Molecular FormulaC8H12ClN3O2
Molecular Weight217.66 g/mol
Exact Mass217.06
IUPAC Name6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCc2nncn2CC1
InChIInChI=1S/C8H11N3O2.ClH/c12-8(13)6-1-2-7-10-9-5-11(7)4-3-6;/h5-6H,1-4H2,(H,12,13);1H
InChIKeyQDXWXNCELJQVJQ-UHFFFAOYSA-N
XLogP0.74
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(4-ethyl-4H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid hydrochloride
CID 146083014
2-(4-ethyl-4H-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 62694471
5H,6H,7H,8H,9H-[1,2,4]Triazolo[4,3-a]azepine-7-carboxylic acid
CID 126815797
2-(4-Cyclohexyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 55107831
3,3-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid
CID 55156732
2-(4-Propyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 62692398
2-(4-Propan-2-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
CID 62696048
2-[4-(2-Methylpropyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxylic acid
CID 62709401
4-[4-(2-Methylpropyl)-1,2,4-triazol-3-yl]butanoic acid
CID 62711625
3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propanoic acid
CID 62874676
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)butanoic acid
CID 62874843
2,3-dimethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanoic acid
CID 62874844

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;hydrochloride?
The IUPAC name of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid;hydrochloride (CID 126815796) is 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid;hydrochloride.
What is the SMILES notation for 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid;hydrochloride?
The canonical SMILES for 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is QDXWXNCELJQVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2.ClH/c12-8(13)6-1-2-7-10-9-5-11(7)4-3-6;/h5-6H,1-4H2,(H,12,13);1H.
What are the key properties of 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid;hydrochloride?
6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylic acid;hydrochloride has a molecular weight of 217.66 g/mol, XLogP of 0.74, 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;hydrochloride is sourced from PubChem (CID 126815796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).