1-[2-(4-methylcyclohexyl)oxyethyl]triazole-4-carboxylic acid

C12H19N3O3 — CID 43151030

IUPAC1-[2-(4-methylcyclohexyl)oxyethyl]triazole-4-carboxylic acid
SMILESCC1CCC(OCCn2cc(C(=O)O)nn2)CC1
InChIInChI=1S/C12H19N3O3/c1-9-2-4-10(5-3-9)18-7-6-15-8-11(12(16)17)13-14-15/h8-10H,2-7H2,1H3,(H,16,17)
InChIKeyRMQBFLWUMZOSPE-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.57
Rot. Bonds5

About 1-[2-(4-methylcyclohexyl)oxyethyl]triazole-4-carboxylic acid

1-[2-(4-methylcyclohexyl)oxyethyl]triazole-4-carboxylic acid (PubChem CID 43151030) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-[2-(4-methylcyclohexyl)oxyethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methylcyclohexyl)oxyethyl]triazole-4-carboxylic acid
PubChem CID43151030
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-[2-(4-methylcyclohexyl)oxyethyl]triazole-4-carboxylic acid
SMILESCC1CCC(OCCn2cc(C(=O)O)nn2)CC1
InChIInChI=1S/C12H19N3O3/c1-9-2-4-10(5-3-9)18-7-6-15-8-11(12(16)17)13-14-15/h8-10H,2-7H2,1H3,(H,16,17)
InChIKeyRMQBFLWUMZOSPE-UHFFFAOYSA-N
XLogP1.57
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylcyclohexyl)oxyethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-methylcyclohexyl)oxyethyl]triazole-4-carboxylic acid (CID 43151030) is 1-[2-(4-methylcyclohexyl)oxyethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methylcyclohexyl)oxyethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-methylcyclohexyl)oxyethyl]triazole-4-carboxylic acid is CC1CCC(OCCn2cc(C(=O)O)nn2)CC1.
What is the InChIKey of 1-[2-(4-methylcyclohexyl)oxyethyl]triazole-4-carboxylic acid?
The InChIKey is RMQBFLWUMZOSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-9-2-4-10(5-3-9)18-7-6-15-8-11(12(16)17)13-14-15/h8-10H,2-7H2,1H3,(H,16,17).
What are the key properties of 1-[2-(4-methylcyclohexyl)oxyethyl]triazole-4-carboxylic acid?
1-[2-(4-methylcyclohexyl)oxyethyl]triazole-4-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylcyclohexyl)oxyethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43151030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).