1-(3,4-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid

C14H23N3O3 — CID 102646076

IUPAC1-(3,4-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
SMILESCOCCc1c(C(=O)O)nnn1C1CCC(C)C(C)C1
InChIInChI=1S/C14H23N3O3/c1-9-4-5-11(8-10(9)2)17-12(6-7-20-3)13(14(18)19)15-16-17/h9-11H,4-8H2,1-3H3,(H,18,19)
InChIKeyKUZHIGJARGELIT-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.16
Rot. Bonds5

About 1-(3,4-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid

1-(3,4-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid (PubChem CID 102646076) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
PubChem CID102646076
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name1-(3,4-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
SMILESCOCCc1c(C(=O)O)nnn1C1CCC(C)C(C)C1
InChIInChI=1S/C14H23N3O3/c1-9-4-5-11(8-10(9)2)17-12(6-7-20-3)13(14(18)19)15-16-17/h9-11H,4-8H2,1-3H3,(H,18,19)
InChIKeyKUZHIGJARGELIT-UHFFFAOYSA-N
XLogP2.16
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethylcyclohexyl)-5-methyltriazole-4-carboxylic acid
CID 64739872
methyl 1-(3,5-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylate
CID 102646108
1-(cyclopentylmethyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645888
1-(3,5-dimethylcyclohexyl)-5-(methoxymethyl)triazole-4-carboxylic acid
CID 102643216
5-(2-methoxyethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylic acid
CID 107530783
5-(2-aminoethyl)-1-(3,5-dimethylcyclohexyl)triazole-4-carboxylic acid
CID 103118782
5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid
CID 102646007
5-(aminomethyl)-1-(4-methylcyclohexyl)triazole-4-carboxylic acid
CID 103121955
1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102645932
5-(2-methoxyethyl)-1-[4-(methylamino)-4-oxobutyl]triazole-4-carboxylic acid
CID 102645788
5-(2-methoxyethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylic acid
CID 102645880
1-[2-(diethylamino)-2-oxoethyl]-5-(2-methoxyethyl)triazole-4-carboxylic acid
CID 102646012

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid (CID 102646076) is 1-(3,4-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid is COCCc1c(C(=O)O)nnn1C1CCC(C)C(C)C1.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid?
The InChIKey is KUZHIGJARGELIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-9-4-5-11(8-10(9)2)17-12(6-7-20-3)13(14(18)19)15-16-17/h9-11H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 1-(3,4-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid?
1-(3,4-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-5-(2-methoxyethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102646076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).