2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid

C10H15N3O4 — CID 18739491

IUPAC2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid
SMILESCCOC(=O)C(C)(C)c1n[nH]c(CC(=O)O)n1
InChIInChI=1S/C10H15N3O4/c1-4-17-9(16)10(2,3)8-11-6(12-13-8)5-7(14)15/h4-5H2,1-3H3,(H,14,15)(H,11,12,13)
InChIKeyQJCMKZPWZWNKMX-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.27
Rot. Bonds5

About 2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid

2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid (PubChem CID 18739491) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid
PubChem CID18739491
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid
SMILESCCOC(=O)C(C)(C)c1n[nH]c(CC(=O)O)n1
InChIInChI=1S/C10H15N3O4/c1-4-17-9(16)10(2,3)8-11-6(12-13-8)5-7(14)15/h4-5H2,1-3H3,(H,14,15)(H,11,12,13)
InChIKeyQJCMKZPWZWNKMX-UHFFFAOYSA-N
XLogP0.27
TPSA105.17 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 ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid (CID 18739491) is 2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid is CCOC(=O)C(C)(C)c1n[nH]c(CC(=O)O)n1.
What is the InChIKey of 2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
The InChIKey is QJCMKZPWZWNKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-4-17-9(16)10(2,3)8-11-6(12-13-8)5-7(14)15/h4-5H2,1-3H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid?
2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid has a molecular weight of 241.25 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid is sourced from PubChem (CID 18739491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).