2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid

C13H19N3O2 — CID 61363348

IUPAC2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
SMILESCc1nnc(C2CC2C(=O)O)n1C1CCCCC1
InChIInChI=1S/C13H19N3O2/c1-8-14-15-12(10-7-11(10)13(17)18)16(8)9-5-3-2-4-6-9/h9-11H,2-7H2,1H3,(H,17,18)
InChIKeyVFJONTUQCLWOER-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.28
Rot. Bonds3

About 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid

2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid (PubChem CID 61363348) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
PubChem CID61363348
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid
SMILESCc1nnc(C2CC2C(=O)O)n1C1CCCCC1
InChIInChI=1S/C13H19N3O2/c1-8-14-15-12(10-7-11(10)13(17)18)16(8)9-5-3-2-4-6-9/h9-11H,2-7H2,1H3,(H,17,18)
InChIKeyVFJONTUQCLWOER-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid (CID 61363348) is 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid is Cc1nnc(C2CC2C(=O)O)n1C1CCCCC1.
What is the InChIKey of 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid?
The InChIKey is VFJONTUQCLWOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8-14-15-12(10-7-11(10)13(17)18)16(8)9-5-3-2-4-6-9/h9-11H,2-7H2,1H3,(H,17,18).
What are the key properties of 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid?
2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 61363348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).