5-ethyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid

C11H19N3O3 — CID 103036545

IUPAC5-ethyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCC(C)(C)OC
InChIInChI=1S/C11H19N3O3/c1-5-8-9(10(15)16)12-13-14(8)7-6-11(2,3)17-4/h5-7H2,1-4H3,(H,15,16)
InChIKeyGHODYJMWVUIZBJ-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.35
Rot. Bonds6

About 5-ethyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid

5-ethyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid (PubChem CID 103036545) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-ethyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid
PubChem CID103036545
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name5-ethyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)nnn1CCC(C)(C)OC
InChIInChI=1S/C11H19N3O3/c1-5-8-9(10(15)16)12-13-14(8)7-6-11(2,3)17-4/h5-7H2,1-4H3,(H,15,16)
InChIKeyGHODYJMWVUIZBJ-UHFFFAOYSA-N
XLogP1.35
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid (CID 103036545) is 5-ethyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid is CCc1c(C(=O)O)nnn1CCC(C)(C)OC.
What is the InChIKey of 5-ethyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid?
The InChIKey is GHODYJMWVUIZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-5-8-9(10(15)16)12-13-14(8)7-6-11(2,3)17-4/h5-7H2,1-4H3,(H,15,16).
What are the key properties of 5-ethyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid?
5-ethyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(3-methoxy-3-methylbutyl)triazole-4-carboxylic acid is sourced from PubChem (CID 103036545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).