2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid

C13H21N3O2 — CID 55107782

IUPAC2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
SMILESCC(C)Cn1cnnc1C1CCCCC1C(=O)O
InChIInChI=1S/C13H21N3O2/c1-9(2)7-16-8-14-15-12(16)10-5-3-4-6-11(10)13(17)18/h8-11H,3-7H2,1-2H3,(H,17,18)
InChIKeyOHXHXOHVJJFCLF-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.29
Rot. Bonds4

About 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid

2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 55107782) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
PubChem CID55107782
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
SMILESCC(C)Cn1cnnc1C1CCCCC1C(=O)O
InChIInChI=1S/C13H21N3O2/c1-9(2)7-16-8-14-15-12(16)10-5-3-4-6-11(10)13(17)18/h8-11H,3-7H2,1-2H3,(H,17,18)
InChIKeyOHXHXOHVJJFCLF-UHFFFAOYSA-N
XLogP2.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-(4,4-Difluorocyclohexyl)-4H-1,2,4-triazol-4-yl)butanoic acid
CID 168026798
methyl (1S)-2-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]cyclohexane-1-carboxylate
CID 121340222
Ethyl 2-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]acetate
CID 121439123
2-[4-(3-Methyl-1,2,4-triazol-4-yl)cyclohexyl]acetic acid
CID 121439133
Methyl 3-[4-(3-methyl-1,2,4-triazol-4-yl)cyclohexyl]propanoate
CID 145825778
3-Methyl-8-(4-methyl-1,2,4-triazol-3-yl)-5-oxooctanoic acid
CID 149064561
2-[(4-Methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 54895747
2-[4-(2-Methoxyethyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
CID 55107734
2-(4-Cyclopentyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 55107784
2-[1-[(4-Ethyl-1,2,4-triazol-3-yl)methyl]cyclohexyl]acetic acid
CID 55108085
2-(4-Propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 55108230
2-[1-[(4-Propyl-1,2,4-triazol-3-yl)methyl]cyclopentyl]acetic acid
CID 55108277

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid (CID 55107782) is 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid is CC(C)Cn1cnnc1C1CCCCC1C(=O)O.
What is the InChIKey of 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is OHXHXOHVJJFCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)7-16-8-14-15-12(16)10-5-3-4-6-11(10)13(17)18/h8-11H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid?
2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55107782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).