3-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid

C8H11N3O4 — CID 107410364

IUPAC3-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1n1cn[nH]c1=O
InChIInChI=1S/C8H11N3O4/c1-8(6(12)13)3-15-2-5(8)11-4-9-10-7(11)14/h4-5H,2-3H2,1H3,(H,10,14)(H,12,13)
InChIKeyXKWQANKESJACPR-UHFFFAOYSA-N
MW213.19 g/mol
LogP-0.77
Rot. Bonds2

About 3-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid

3-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid (PubChem CID 107410364) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 3-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid
PubChem CID107410364
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name3-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1n1cn[nH]c1=O
InChIInChI=1S/C8H11N3O4/c1-8(6(12)13)3-15-2-5(8)11-4-9-10-7(11)14/h4-5H,2-3H2,1H3,(H,10,14)(H,12,13)
InChIKeyXKWQANKESJACPR-UHFFFAOYSA-N
XLogP-0.77
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid (CID 107410364) is 3-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid is CC1(C(=O)O)COCC1n1cn[nH]c1=O.
What is the InChIKey of 3-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid?
The InChIKey is XKWQANKESJACPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-8(6(12)13)3-15-2-5(8)11-4-9-10-7(11)14/h4-5H,2-3H2,1H3,(H,10,14)(H,12,13).
What are the key properties of 3-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid?
3-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid has a molecular weight of 213.19 g/mol, XLogP of -0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)oxolane-3-carboxylic acid is sourced from PubChem (CID 107410364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).