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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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).