6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid

C11H11N5O3 — CID 43150095

IUPAC6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C11H11N5O3/c17-11(18)7-4-2-1-3-6(7)10-14-9(16-19-10)8-12-5-13-15-8/h1-2,5-7H,3-4H2,(H,17,18)(H,12,13,15)
InChIKeyNMBRRYQJNFQESW-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.99
Rot. Bonds3

About 6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid

6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 43150095) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is 6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID43150095
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC Name6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1c1nc(-c2ncn[nH]2)no1
InChIInChI=1S/C11H11N5O3/c17-11(18)7-4-2-1-3-6(7)10-14-9(16-19-10)8-12-5-13-15-8/h1-2,5-7H,3-4H2,(H,17,18)(H,12,13,15)
InChIKeyNMBRRYQJNFQESW-UHFFFAOYSA-N
XLogP0.99
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-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 6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid (CID 43150095) is 6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1c1nc(-c2ncn[nH]2)no1.
What is the InChIKey of 6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NMBRRYQJNFQESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c17-11(18)7-4-2-1-3-6(7)10-14-9(16-19-10)8-12-5-13-15-8/h1-2,5-7H,3-4H2,(H,17,18)(H,12,13,15).
What are the key properties of 6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid?
6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazol-5-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 43150095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).