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

C9H12N4O3S — CID 43211283

IUPAC3-[2-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C(=O)N1CSCC1C(=O)O)n1cncn1
InChIInChI=1S/C9H12N4O3S/c1-6(13-4-10-3-11-13)8(14)12-5-17-2-7(12)9(15)16/h3-4,6-7H,2,5H2,1H3,(H,15,16)
InChIKeyBWQZMMKTFOIHED-UHFFFAOYSA-N
MW256.29 g/mol
LogP-0.17
Rot. Bonds3

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

3-[2-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43211283) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is 3-[2-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43211283
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Name3-[2-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C(=O)N1CSCC1C(=O)O)n1cncn1
InChIInChI=1S/C9H12N4O3S/c1-6(13-4-10-3-11-13)8(14)12-5-17-2-7(12)9(15)16/h3-4,6-7H,2,5H2,1H3,(H,15,16)
InChIKeyBWQZMMKTFOIHED-UHFFFAOYSA-N
XLogP-0.17
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
CID 72901974
3-[2-(Tetrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 24710137
(4R)-3-[2-(tetrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 28214219
(2R)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 28789008
(2S)-4-methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 28789010
(4R)-3-[3-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 28791237
(4R)-3-[2-(1,2,4-triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 28791269
4-Methylsulfanyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
CID 43210982
4-Methylsulfanyl-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
CID 43210991
2-[Methyl-[2-(1,2,4-triazol-1-yl)propanoyl]amino]acetic acid
CID 43211123
3-[3-(1,2,4-Triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43211285
3-[2-(1,2,4-Triazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43211292

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid (CID 43211283) is 3-[2-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is CC(C(=O)N1CSCC1C(=O)O)n1cncn1.
What is the InChIKey of 3-[2-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is BWQZMMKTFOIHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3S/c1-6(13-4-10-3-11-13)8(14)12-5-17-2-7(12)9(15)16/h3-4,6-7H,2,5H2,1H3,(H,15,16).
What are the key properties of 3-[2-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[2-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 256.29 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2,4-triazol-1-yl)propanoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43211283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).