6-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid

C11H15N3O2 — CID 61377452

IUPAC6-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCc1nnc(C2CC=CCC2C(=O)O)n1C
InChIInChI=1S/C11H15N3O2/c1-7-12-13-10(14(7)2)8-5-3-4-6-9(8)11(15)16/h3-4,8-9H,5-6H2,1-2H3,(H,15,16)
InChIKeyQEYOGOHVFLVXKN-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.26
Rot. Bonds2

About 6-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid

6-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 61377452) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 6-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID61377452
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name6-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCc1nnc(C2CC=CCC2C(=O)O)n1C
InChIInChI=1S/C11H15N3O2/c1-7-12-13-10(14(7)2)8-5-3-4-6-9(8)11(15)16/h3-4,8-9H,5-6H2,1-2H3,(H,15,16)
InChIKeyQEYOGOHVFLVXKN-UHFFFAOYSA-N
XLogP1.26
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid (CID 61377452) is 6-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid is Cc1nnc(C2CC=CCC2C(=O)O)n1C.
What is the InChIKey of 6-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QEYOGOHVFLVXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-7-12-13-10(14(7)2)8-5-3-4-6-9(8)11(15)16/h3-4,8-9H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 6-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
6-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 61377452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).