2-(4-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid

C12H19N3O2 — CID 55108230

IUPAC2-(4-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
SMILESCCCn1cnnc1C1CCCCC1C(=O)O
InChIInChI=1S/C12H19N3O2/c1-2-7-15-8-13-14-11(15)9-5-3-4-6-10(9)12(16)17/h8-10H,2-7H2,1H3,(H,16,17)
InChIKeyLZKLLHPZNOQOGK-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.05
Rot. Bonds4

About 2-(4-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid

2-(4-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 55108230) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(4-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
PubChem CID55108230
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-(4-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
SMILESCCCn1cnnc1C1CCCCC1C(=O)O
InChIInChI=1S/C12H19N3O2/c1-2-7-15-8-13-14-11(15)9-5-3-4-6-10(9)12(16)17/h8-10H,2-7H2,1H3,(H,16,17)
InChIKeyLZKLLHPZNOQOGK-UHFFFAOYSA-N
XLogP2.05
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.05
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-(2-Methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
CID 55107782
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-[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-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid (CID 55108230) is 2-(4-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid is CCCn1cnnc1C1CCCCC1C(=O)O.
What is the InChIKey of 2-(4-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is LZKLLHPZNOQOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-2-7-15-8-13-14-11(15)9-5-3-4-6-10(9)12(16)17/h8-10H,2-7H2,1H3,(H,16,17).
What are the key properties of 2-(4-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid?
2-(4-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 55108230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).