1-[2-(3-methylbutoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid

C13H23N3O3 — CID 55029649

IUPAC1-[2-(3-methylbutoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)CCOCCn1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C13H23N3O3/c1-9(2)5-7-19-8-6-16-12(10(3)4)11(13(17)18)14-15-16/h9-10H,5-8H2,1-4H3,(H,17,18)
InChIKeyUOVCTZSWUWUZKG-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.16
Rot. Bonds8

About 1-[2-(3-methylbutoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid

1-[2-(3-methylbutoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 55029649) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-[2-(3-methylbutoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylbutoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID55029649
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name1-[2-(3-methylbutoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)CCOCCn1nnc(C(=O)O)c1C(C)C
InChIInChI=1S/C13H23N3O3/c1-9(2)5-7-19-8-6-16-12(10(3)4)11(13(17)18)14-15-16/h9-10H,5-8H2,1-4H3,(H,17,18)
InChIKeyUOVCTZSWUWUZKG-UHFFFAOYSA-N
XLogP2.16
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-methylbutoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 55029649) is 1-[2-(3-methylbutoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylbutoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylbutoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid is CC(C)CCOCCn1nnc(C(=O)O)c1C(C)C.
What is the InChIKey of 1-[2-(3-methylbutoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is UOVCTZSWUWUZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-9(2)5-7-19-8-6-16-12(10(3)4)11(13(17)18)14-15-16/h9-10H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 1-[2-(3-methylbutoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[2-(3-methylbutoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutoxy)ethyl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 55029649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).