2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid

C10H15N3O4 — CID 18739522

IUPAC2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid
SMILESCCOC(=O)Cc1nc(C(CC)C(=O)O)n[nH]1
InChIInChI=1S/C10H15N3O4/c1-3-6(10(15)16)9-11-7(12-13-9)5-8(14)17-4-2/h6H,3-5H2,1-2H3,(H,15,16)(H,11,12,13)
InChIKeyBUZANFGERCHBSA-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.49
Rot. Bonds6

About 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid

2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid (PubChem CID 18739522) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid
PubChem CID18739522
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid
SMILESCCOC(=O)Cc1nc(C(CC)C(=O)O)n[nH]1
InChIInChI=1S/C10H15N3O4/c1-3-6(10(15)16)9-11-7(12-13-9)5-8(14)17-4-2/h6H,3-5H2,1-2H3,(H,15,16)(H,11,12,13)
InChIKeyBUZANFGERCHBSA-UHFFFAOYSA-N
XLogP0.49
TPSA105.17 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 ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid?
The IUPAC name of 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid (CID 18739522) is 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid.
What is the SMILES notation for 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid?
The canonical SMILES for 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid is CCOC(=O)Cc1nc(C(CC)C(=O)O)n[nH]1.
What is the InChIKey of 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid?
The InChIKey is BUZANFGERCHBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-3-6(10(15)16)9-11-7(12-13-9)5-8(14)17-4-2/h6H,3-5H2,1-2H3,(H,15,16)(H,11,12,13).
What are the key properties of 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid?
2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid has a molecular weight of 241.25 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-ethoxy-2-oxoethyl)-1H-1,2,4-triazol-3-yl]butanoic acid is sourced from PubChem (CID 18739522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).