2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]butanoic acid

C10H15N3O4 — CID 82202905

IUPAC2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nnc(CCC(=O)O)c1C
InChIInChI=1S/C10H15N3O4/c1-3-8(10(16)17)13-6(2)7(11-12-13)4-5-9(14)15/h8H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyONVIWUWLPMBWHV-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.64
Rot. Bonds6

About 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]butanoic acid

2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]butanoic acid (PubChem CID 82202905) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]butanoic acid
PubChem CID82202905
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nnc(CCC(=O)O)c1C
InChIInChI=1S/C10H15N3O4/c1-3-8(10(16)17)13-6(2)7(11-12-13)4-5-9(14)15/h8H,3-5H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyONVIWUWLPMBWHV-UHFFFAOYSA-N
XLogP0.64
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]butanoic acid?
The IUPAC name of 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]butanoic acid (CID 82202905) is 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]butanoic acid?
The canonical SMILES for 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]butanoic acid is CCC(C(=O)O)n1nnc(CCC(=O)O)c1C.
What is the InChIKey of 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]butanoic acid?
The InChIKey is ONVIWUWLPMBWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-3-8(10(16)17)13-6(2)7(11-12-13)4-5-9(14)15/h8H,3-5H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]butanoic acid?
2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]butanoic acid has a molecular weight of 241.25 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]butanoic acid is sourced from PubChem (CID 82202905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).