2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)propanoic acid

C10H15N3O3 — CID 60747027

IUPAC2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)propanoic acid
SMILESCC(C(=O)O)n1nc2n(c1=O)CCCCC2
InChIInChI=1S/C10H15N3O3/c1-7(9(14)15)13-10(16)12-6-4-2-3-5-8(12)11-13/h7H,2-6H2,1H3,(H,14,15)
InChIKeyJEJFQISXLRTFFC-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.42
Rot. Bonds2

About 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)propanoic acid

2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)propanoic acid (PubChem CID 60747027) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)propanoic acid
PubChem CID60747027
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)propanoic acid
SMILESCC(C(=O)O)n1nc2n(c1=O)CCCCC2
InChIInChI=1S/C10H15N3O3/c1-7(9(14)15)13-10(16)12-6-4-2-3-5-8(12)11-13/h7H,2-6H2,1H3,(H,14,15)
InChIKeyJEJFQISXLRTFFC-UHFFFAOYSA-N
XLogP0.42
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)propanoic acid?
The IUPAC name of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)propanoic acid (CID 60747027) is 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)propanoic acid.
What is the SMILES notation for 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)propanoic acid?
The canonical SMILES for 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)propanoic acid is CC(C(=O)O)n1nc2n(c1=O)CCCCC2.
What is the InChIKey of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)propanoic acid?
The InChIKey is JEJFQISXLRTFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-7(9(14)15)13-10(16)12-6-4-2-3-5-8(12)11-13/h7H,2-6H2,1H3,(H,14,15).
What are the key properties of 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)propanoic acid?
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)propanoic acid has a molecular weight of 225.25 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)propanoic acid is sourced from PubChem (CID 60747027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).