2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid

C12H19N3O2 — CID 62720335

IUPAC2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
SMILESCCc1nc(C2CCCCC2C(=O)O)n(C)n1
InChIInChI=1S/C12H19N3O2/c1-3-10-13-11(15(2)14-10)8-6-4-5-7-9(8)12(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyIMLAKRWIRHOCOK-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.74
Rot. Bonds3

About 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid

2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 62720335) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
PubChem CID62720335
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
SMILESCCc1nc(C2CCCCC2C(=O)O)n(C)n1
InChIInChI=1S/C12H19N3O2/c1-3-10-13-11(15(2)14-10)8-6-4-5-7-9(8)12(16)17/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyIMLAKRWIRHOCOK-UHFFFAOYSA-N
XLogP1.74
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid (CID 62720335) is 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid is CCc1nc(C2CCCCC2C(=O)O)n(C)n1.
What is the InChIKey of 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is IMLAKRWIRHOCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-10-13-11(15(2)14-10)8-6-4-5-7-9(8)12(16)17/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62720335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).