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

C11H16N4O2 — CID 112597619

IUPAC6-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCNc1nnc(C2CC=CCC2C(=O)O)n1C
InChIInChI=1S/C11H16N4O2/c1-12-11-14-13-9(15(11)2)7-5-3-4-6-8(7)10(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,12,14)(H,16,17)
InChIKeyCXCGJDHXQZCFMF-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.99
Rot. Bonds3

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

6-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 112597619) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID112597619
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name6-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCNc1nnc(C2CC=CCC2C(=O)O)n1C
InChIInChI=1S/C11H16N4O2/c1-12-11-14-13-9(15(11)2)7-5-3-4-6-8(7)10(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,12,14)(H,16,17)
InChIKeyCXCGJDHXQZCFMF-UHFFFAOYSA-N
XLogP0.99
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-5-(methylamino)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 112597619) is 6-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid is CNc1nnc(C2CC=CCC2C(=O)O)n1C.
What is the InChIKey of 6-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CXCGJDHXQZCFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-12-11-14-13-9(15(11)2)7-5-3-4-6-8(7)10(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,12,14)(H,16,17).
What are the key properties of 6-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid?
6-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 112597619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).