3-(1-phenyltriazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid

C13H12N4O3S — CID 43359250

IUPAC3-(1-phenyltriazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C13H12N4O3S/c18-12(16-8-21-7-11(16)13(19)20)10-6-17(15-14-10)9-4-2-1-3-5-9/h1-6,11H,7-8H2,(H,19,20)
InChIKeyVAEIQEWMTYPXAB-UHFFFAOYSA-N
MW304.33 g/mol
LogP0.87
Rot. Bonds3

About 3-(1-phenyltriazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid

3-(1-phenyltriazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359250) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 3-(1-phenyltriazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-phenyltriazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359250
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name3-(1-phenyltriazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C13H12N4O3S/c18-12(16-8-21-7-11(16)13(19)20)10-6-17(15-14-10)9-4-2-1-3-5-9/h1-6,11H,7-8H2,(H,19,20)
InChIKeyVAEIQEWMTYPXAB-UHFFFAOYSA-N
XLogP0.87
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(1-phenyltriazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136582
(4S)-3-benzoyl-1,3-thiazolidine-4-carboxylic acid
CID 11882190
(4R)-3-(thiadiazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 65214603
(4R)-3-(6-fluoropyridine-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 115496373
3-(6-oxo-1H-pyridazine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359284
3-(3-phenylimidazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359231
(4R)-3-(1-methylimidazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 107971313
(4-aminopiperidin-1-yl)-(1-phenyltriazol-4-yl)methanone
CID 66485052
[2-(2-hydroxyethyl)piperidin-1-yl]-(1-phenyltriazol-4-yl)methanone
CID 110888051
(3S)-1-(1-phenyltriazole-4-carbonyl)piperidine-3-carboxylic acid
CID 119113549
4-(1-phenyltriazole-4-carbonyl)morpholine-2-carboxylic acid
CID 119239902
3-(2-methylpyrazole-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43664825

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenyltriazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(1-phenyltriazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid (CID 43359250) is 3-(1-phenyltriazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(1-phenyltriazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(1-phenyltriazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 3-(1-phenyltriazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VAEIQEWMTYPXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c18-12(16-8-21-7-11(16)13(19)20)10-6-17(15-14-10)9-4-2-1-3-5-9/h1-6,11H,7-8H2,(H,19,20).
What are the key properties of 3-(1-phenyltriazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid?
3-(1-phenyltriazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 304.33 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenyltriazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).