2-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic acid

C10H15N3O3 — CID 107410379

IUPAC2-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1n1cn[nH]c1=O
InChIInChI=1S/C10H15N3O3/c14-9(15)7-4-2-1-3-5-8(7)13-6-11-12-10(13)16/h6-8H,1-5H2,(H,12,16)(H,14,15)
InChIKeyAYWKHIYOUXSQMC-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.78
Rot. Bonds2

About 2-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic acid

2-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic acid (PubChem CID 107410379) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic acid
PubChem CID107410379
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name2-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1n1cn[nH]c1=O
InChIInChI=1S/C10H15N3O3/c14-9(15)7-4-2-1-3-5-8(7)13-6-11-12-10(13)16/h6-8H,1-5H2,(H,12,16)(H,14,15)
InChIKeyAYWKHIYOUXSQMC-UHFFFAOYSA-N
XLogP0.78
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic 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-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic acid (CID 107410379) is 2-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic acid is O=C(O)C1CCCCCC1n1cn[nH]c1=O.
What is the InChIKey of 2-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic acid?
The InChIKey is AYWKHIYOUXSQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c14-9(15)7-4-2-1-3-5-8(7)13-6-11-12-10(13)16/h6-8H,1-5H2,(H,12,16)(H,14,15).
What are the key properties of 2-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic acid?
2-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic acid has a molecular weight of 225.25 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-1H-1,2,4-triazol-4-yl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 107410379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).