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

C9H13N3O4 — CID 82202896

IUPAC2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]propanoic acid
SMILESCc1c(CCC(=O)O)nnn1C(C)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-5-7(3-4-8(13)14)10-11-12(5)6(2)9(15)16/h6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyOWNMSWFMMQUTAE-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.25
Rot. Bonds5

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

2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]propanoic acid (PubChem CID 82202896) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]propanoic acid
PubChem CID82202896
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]propanoic acid
SMILESCc1c(CCC(=O)O)nnn1C(C)C(=O)O
InChIInChI=1S/C9H13N3O4/c1-5-7(3-4-8(13)14)10-11-12(5)6(2)9(15)16/h6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyOWNMSWFMMQUTAE-UHFFFAOYSA-N
XLogP0.25
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.25
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]propanoic acid?
The IUPAC name of 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]propanoic acid (CID 82202896) is 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]propanoic acid is Cc1c(CCC(=O)O)nnn1C(C)C(=O)O.
What is the InChIKey of 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]propanoic acid?
The InChIKey is OWNMSWFMMQUTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-5-7(3-4-8(13)14)10-11-12(5)6(2)9(15)16/h6H,3-4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]propanoic acid?
2-[4-(2-carboxyethyl)-5-methyltriazol-1-yl]propanoic acid has a molecular weight of 227.22 g/mol, XLogP of 0.25, 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]propanoic acid is sourced from PubChem (CID 82202896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).