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

C10H15N3O4 — CID 82211936

IUPAC2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-methylpropanoic acid
SMILESCc1c(CCC(=O)O)nnn1C(C)(C)C(=O)O
InChIInChI=1S/C10H15N3O4/c1-6-7(4-5-8(14)15)11-12-13(6)10(2,3)9(16)17/h4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyUETRACUGWQPMSC-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.42
Rot. Bonds5

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

2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-methylpropanoic acid (PubChem CID 82211936) 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]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-methylpropanoic acid
PubChem CID82211936
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-methylpropanoic acid
SMILESCc1c(CCC(=O)O)nnn1C(C)(C)C(=O)O
InChIInChI=1S/C10H15N3O4/c1-6-7(4-5-8(14)15)11-12-13(6)10(2,3)9(16)17/h4-5H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyUETRACUGWQPMSC-UHFFFAOYSA-N
XLogP0.42
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.42
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]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-methylpropanoic acid (CID 82211936) is 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-methylpropanoic acid is Cc1c(CCC(=O)O)nnn1C(C)(C)C(=O)O.
What is the InChIKey of 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-methylpropanoic acid?
The InChIKey is UETRACUGWQPMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-6-7(4-5-8(14)15)11-12-13(6)10(2,3)9(16)17/h4-5H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-methylpropanoic acid?
2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]-2-methylpropanoic acid has a molecular weight of 241.25 g/mol, XLogP of 0.42, 5 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]-2-methylpropanoic acid is sourced from PubChem (CID 82211936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).