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

C13H21N3O2 — CID 61376468

IUPAC2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
SMILESCc1nnc(C2CCCCC2C(=O)O)n1C(C)C
InChIInChI=1S/C13H21N3O2/c1-8(2)16-9(3)14-15-12(16)10-6-4-5-7-11(10)13(17)18/h8,10-11H,4-7H2,1-3H3,(H,17,18)
InChIKeyKPDFKPLNWMRIIU-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.53
Rot. Bonds3

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

2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 61376468) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
PubChem CID61376468
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
SMILESCc1nnc(C2CCCCC2C(=O)O)n1C(C)C
InChIInChI=1S/C13H21N3O2/c1-8(2)16-9(3)14-15-12(16)10-6-4-5-7-11(10)13(17)18/h8,10-11H,4-7H2,1-3H3,(H,17,18)
InChIKeyKPDFKPLNWMRIIU-UHFFFAOYSA-N
XLogP2.53
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid (CID 61376468) is 2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid is Cc1nnc(C2CCCCC2C(=O)O)n1C(C)C.
What is the InChIKey of 2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is KPDFKPLNWMRIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-8(2)16-9(3)14-15-12(16)10-6-4-5-7-11(10)13(17)18/h8,10-11H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61376468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).