4-propan-2-yl-1-(triazol-1-yl)cyclohexane-1-carboxylic acid

C12H19N3O2 — CID 167738408

IUPAC4-propan-2-yl-1-(triazol-1-yl)cyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(C(=O)O)(n2ccnn2)CC1
InChIInChI=1S/C12H19N3O2/c1-9(2)10-3-5-12(6-4-10,11(16)17)15-8-7-13-14-15/h7-10H,3-6H2,1-2H3,(H,16,17)
InChIKeyJSFRKDAMUCAUQD-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.90
Rot. Bonds3

About 4-propan-2-yl-1-(triazol-1-yl)cyclohexane-1-carboxylic acid

4-propan-2-yl-1-(triazol-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 167738408) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-propan-2-yl-1-(triazol-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-propan-2-yl-1-(triazol-1-yl)cyclohexane-1-carboxylic acid
PubChem CID167738408
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name4-propan-2-yl-1-(triazol-1-yl)cyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(C(=O)O)(n2ccnn2)CC1
InChIInChI=1S/C12H19N3O2/c1-9(2)10-3-5-12(6-4-10,11(16)17)15-8-7-13-14-15/h7-10H,3-6H2,1-2H3,(H,16,17)
InChIKeyJSFRKDAMUCAUQD-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1-(triazol-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-propan-2-yl-1-(triazol-1-yl)cyclohexane-1-carboxylic acid (CID 167738408) is 4-propan-2-yl-1-(triazol-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-propan-2-yl-1-(triazol-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-propan-2-yl-1-(triazol-1-yl)cyclohexane-1-carboxylic acid is CC(C)C1CCC(C(=O)O)(n2ccnn2)CC1.
What is the InChIKey of 4-propan-2-yl-1-(triazol-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is JSFRKDAMUCAUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9(2)10-3-5-12(6-4-10,11(16)17)15-8-7-13-14-15/h7-10H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 4-propan-2-yl-1-(triazol-1-yl)cyclohexane-1-carboxylic acid?
4-propan-2-yl-1-(triazol-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1-(triazol-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167738408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).