3-(4-cyclopentyl-1,2,4-triazol-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

C13H19N3O2 — CID 64834824

IUPAC3-(4-cyclopentyl-1,2,4-triazol-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nncn1C1CCCC1
InChIInChI=1S/C13H19N3O2/c1-13(2)9(10(13)12(17)18)11-15-14-7-16(11)8-5-3-4-6-8/h7-10H,3-6H2,1-2H3,(H,17,18)
InChIKeyVAFINQYVJUFSPP-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.22
Rot. Bonds3

About 3-(4-cyclopentyl-1,2,4-triazol-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(4-cyclopentyl-1,2,4-triazol-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64834824) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(4-cyclopentyl-1,2,4-triazol-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-cyclopentyl-1,2,4-triazol-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64834824
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-(4-cyclopentyl-1,2,4-triazol-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1c1nncn1C1CCCC1
InChIInChI=1S/C13H19N3O2/c1-13(2)9(10(13)12(17)18)11-15-14-7-16(11)8-5-3-4-6-8/h7-10H,3-6H2,1-2H3,(H,17,18)
InChIKeyVAFINQYVJUFSPP-UHFFFAOYSA-N
XLogP2.22
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopentyl-1,2,4-triazol-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(4-cyclopentyl-1,2,4-triazol-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64834824) is 3-(4-cyclopentyl-1,2,4-triazol-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(4-cyclopentyl-1,2,4-triazol-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(4-cyclopentyl-1,2,4-triazol-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1c1nncn1C1CCCC1.
What is the InChIKey of 3-(4-cyclopentyl-1,2,4-triazol-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is VAFINQYVJUFSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2)9(10(13)12(17)18)11-15-14-7-16(11)8-5-3-4-6-8/h7-10H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 3-(4-cyclopentyl-1,2,4-triazol-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(4-cyclopentyl-1,2,4-triazol-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopentyl-1,2,4-triazol-3-yl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64834824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).