4-[5-(2-methoxy-2-oxoethyl)triazol-1-yl]butanoic acid

C9H13N3O4 — CID 82222525

IUPAC4-[5-(2-methoxy-2-oxoethyl)triazol-1-yl]butanoic acid
SMILESCOC(=O)Cc1cnnn1CCCC(=O)O
InChIInChI=1S/C9H13N3O4/c1-16-9(15)5-7-6-10-11-12(7)4-2-3-8(13)14/h6H,2-5H2,1H3,(H,13,14)
InChIKeyKLTKBNNQHPYRTB-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.14
Rot. Bonds6

About 4-[5-(2-methoxy-2-oxoethyl)triazol-1-yl]butanoic acid

4-[5-(2-methoxy-2-oxoethyl)triazol-1-yl]butanoic acid (PubChem CID 82222525) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-[5-(2-methoxy-2-oxoethyl)triazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(2-methoxy-2-oxoethyl)triazol-1-yl]butanoic acid
PubChem CID82222525
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name4-[5-(2-methoxy-2-oxoethyl)triazol-1-yl]butanoic acid
SMILESCOC(=O)Cc1cnnn1CCCC(=O)O
InChIInChI=1S/C9H13N3O4/c1-16-9(15)5-7-6-10-11-12(7)4-2-3-8(13)14/h6H,2-5H2,1H3,(H,13,14)
InChIKeyKLTKBNNQHPYRTB-UHFFFAOYSA-N
XLogP-0.14
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-(2-methoxy-2-oxoethyl)triazol-1-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methoxy-2-oxoethyl)triazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-(2-methoxy-2-oxoethyl)triazol-1-yl]butanoic acid (CID 82222525) is 4-[5-(2-methoxy-2-oxoethyl)triazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-(2-methoxy-2-oxoethyl)triazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-(2-methoxy-2-oxoethyl)triazol-1-yl]butanoic acid is COC(=O)Cc1cnnn1CCCC(=O)O.
What is the InChIKey of 4-[5-(2-methoxy-2-oxoethyl)triazol-1-yl]butanoic acid?
The InChIKey is KLTKBNNQHPYRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-16-9(15)5-7-6-10-11-12(7)4-2-3-8(13)14/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 4-[5-(2-methoxy-2-oxoethyl)triazol-1-yl]butanoic acid?
4-[5-(2-methoxy-2-oxoethyl)triazol-1-yl]butanoic acid has a molecular weight of 227.22 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methoxy-2-oxoethyl)triazol-1-yl]butanoic acid is sourced from PubChem (CID 82222525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).