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

C13H21N3O3 — CID 102643216

IUPAC1-(3,5-dimethylcyclohexyl)-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1C1CC(C)CC(C)C1
InChIInChI=1S/C13H21N3O3/c1-8-4-9(2)6-10(5-8)16-11(7-19-3)12(13(17)18)14-15-16/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyGLGBDBKQIDWJOR-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.12
Rot. Bonds4

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

1-(3,5-dimethylcyclohexyl)-5-(methoxymethyl)triazole-4-carboxylic acid (PubChem CID 102643216) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohexyl)-5-(methoxymethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohexyl)-5-(methoxymethyl)triazole-4-carboxylic acid
PubChem CID102643216
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name1-(3,5-dimethylcyclohexyl)-5-(methoxymethyl)triazole-4-carboxylic acid
SMILESCOCc1c(C(=O)O)nnn1C1CC(C)CC(C)C1
InChIInChI=1S/C13H21N3O3/c1-8-4-9(2)6-10(5-8)16-11(7-19-3)12(13(17)18)14-15-16/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyGLGBDBKQIDWJOR-UHFFFAOYSA-N
XLogP2.12
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylcyclohexyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3,5-dimethylcyclohexyl)-5-(methoxymethyl)triazole-4-carboxylic acid (CID 102643216) is 1-(3,5-dimethylcyclohexyl)-5-(methoxymethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3,5-dimethylcyclohexyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3,5-dimethylcyclohexyl)-5-(methoxymethyl)triazole-4-carboxylic acid is COCc1c(C(=O)O)nnn1C1CC(C)CC(C)C1.
What is the InChIKey of 1-(3,5-dimethylcyclohexyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
The InChIKey is GLGBDBKQIDWJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8-4-9(2)6-10(5-8)16-11(7-19-3)12(13(17)18)14-15-16/h8-10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 1-(3,5-dimethylcyclohexyl)-5-(methoxymethyl)triazole-4-carboxylic acid?
1-(3,5-dimethylcyclohexyl)-5-(methoxymethyl)triazole-4-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylcyclohexyl)-5-(methoxymethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102643216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).