2-propan-2-yl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid

C12H18N4O3S — CID 63781928

IUPAC2-propan-2-yl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)CCn1cncn1
InChIInChI=1S/C12H18N4O3S/c1-8(2)11-16(9(5-20-11)12(18)19)10(17)3-4-15-7-13-6-14-15/h6-9,11H,3-5H2,1-2H3,(H,18,19)
InChIKeyXASRUFLPBHPIRP-UHFFFAOYSA-N
MW298.37 g/mol
LogP0.68
Rot. Bonds5

About 2-propan-2-yl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid

2-propan-2-yl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63781928) has the molecular formula C12H18N4O3S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-propan-2-yl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID63781928
Molecular FormulaC12H18N4O3S
Molecular Weight298.37 g/mol
Exact Mass298.11
IUPAC Name2-propan-2-yl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)CCn1cncn1
InChIInChI=1S/C12H18N4O3S/c1-8(2)11-16(9(5-20-11)12(18)19)10(17)3-4-15-7-13-6-14-15/h6-9,11H,3-5H2,1-2H3,(H,18,19)
InChIKeyXASRUFLPBHPIRP-UHFFFAOYSA-N
XLogP0.68
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-propan-2-yl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-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

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-propan-2-yl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 63781928) is 2-propan-2-yl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is CC(C)C1SCC(C(=O)O)N1C(=O)CCn1cncn1.
What is the InChIKey of 2-propan-2-yl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XASRUFLPBHPIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S/c1-8(2)11-16(9(5-20-11)12(18)19)10(17)3-4-15-7-13-6-14-15/h6-9,11H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 2-propan-2-yl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
2-propan-2-yl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63781928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).