3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxooxane-3-carboxylic acid

C13H19N3O4 — CID 106470041

IUPAC3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxooxane-3-carboxylic acid
SMILESCC(C)Cn1ncnc1CC1(C(=O)O)COCCC1=O
InChIInChI=1S/C13H19N3O4/c1-9(2)6-16-11(14-8-15-16)5-13(12(18)19)7-20-4-3-10(13)17/h8-9H,3-7H2,1-2H3,(H,18,19)
InChIKeyQUBAABFGNWXFGV-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.54
Rot. Bonds5

About 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxooxane-3-carboxylic acid

3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxooxane-3-carboxylic acid (PubChem CID 106470041) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxooxane-3-carboxylic acid
PubChem CID106470041
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxooxane-3-carboxylic acid
SMILESCC(C)Cn1ncnc1CC1(C(=O)O)COCCC1=O
InChIInChI=1S/C13H19N3O4/c1-9(2)6-16-11(14-8-15-16)5-13(12(18)19)7-20-4-3-10(13)17/h8-9H,3-7H2,1-2H3,(H,18,19)
InChIKeyQUBAABFGNWXFGV-UHFFFAOYSA-N
XLogP0.54
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxooxane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-(2-Methylpropyl)-1,2,4-triazol-3-yl]methyl]oxane-3-carboxylic acid
CID 65611289
Ethyl 2-oxo-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxylate
CID 103574651
Ethyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-oxocyclohexane-1-carboxylate
CID 103574717
1-[[2-(2-Methylpropyl)-1,2,4-triazol-3-yl]methyl]-2-oxocyclohexane-1-carboxylic acid
CID 103574994
Diethyl 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylpropanedioate
CID 103972891
Diethyl 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]propanedioate
CID 103973068
3-Ethoxy-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-oxopropanoic acid
CID 103973729
3-Ethoxy-2-methyl-3-oxo-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]propanoic acid
CID 103973807
3-Ethoxy-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973917
2-Ethoxycarbonyl-4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]pentanoic acid
CID 103974046
2-Ethoxycarbonyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylpentanoic acid
CID 103974051
2-Ethoxycarbonyl-2-[(2-propyl-1,2,4-triazol-3-yl)methyl]pentanoic acid
CID 103974143

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxooxane-3-carboxylic acid (CID 106470041) is 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxooxane-3-carboxylic acid is CC(C)Cn1ncnc1CC1(C(=O)O)COCCC1=O.
What is the InChIKey of 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxooxane-3-carboxylic acid?
The InChIKey is QUBAABFGNWXFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9(2)6-16-11(14-8-15-16)5-13(12(18)19)7-20-4-3-10(13)17/h8-9H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxooxane-3-carboxylic acid?
3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxooxane-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106470041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).