5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid

C11H19N3O3 — CID 102646007

IUPAC5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid
SMILESCCC(CC)n1nnc(C(=O)O)c1CCOC
InChIInChI=1S/C11H19N3O3/c1-4-8(5-2)14-9(6-7-17-3)10(11(15)16)12-13-14/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyDOQWMXLSADWZER-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.53
Rot. Bonds7

About 5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid

5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid (PubChem CID 102646007) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid
PubChem CID102646007
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid
SMILESCCC(CC)n1nnc(C(=O)O)c1CCOC
InChIInChI=1S/C11H19N3O3/c1-4-8(5-2)14-9(6-7-17-3)10(11(15)16)12-13-14/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyDOQWMXLSADWZER-UHFFFAOYSA-N
XLogP1.53
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid?
The IUPAC name of 5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid (CID 102646007) is 5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid is CCC(CC)n1nnc(C(=O)O)c1CCOC.
What is the InChIKey of 5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid?
The InChIKey is DOQWMXLSADWZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-4-8(5-2)14-9(6-7-17-3)10(11(15)16)12-13-14/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid?
5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethyl)-1-pentan-3-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102646007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).