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

C13H21N3O2 — CID 62722510

IUPAC2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
SMILESCC(C)c1nc(C2CCCCC2C(=O)O)n(C)n1
InChIInChI=1S/C13H21N3O2/c1-8(2)11-14-12(16(3)15-11)9-6-4-5-7-10(9)13(17)18/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyJFESTQYAVDVRNM-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.30
Rot. Bonds3

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

2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 62722510) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
PubChem CID62722510
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
SMILESCC(C)c1nc(C2CCCCC2C(=O)O)n(C)n1
InChIInChI=1S/C13H21N3O2/c1-8(2)11-14-12(16(3)15-11)9-6-4-5-7-10(9)13(17)18/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyJFESTQYAVDVRNM-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid (CID 62722510) is 2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid is CC(C)c1nc(C2CCCCC2C(=O)O)n(C)n1.
What is the InChIKey of 2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is JFESTQYAVDVRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-8(2)11-14-12(16(3)15-11)9-6-4-5-7-10(9)13(17)18/h8-10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62722510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).