3-(6-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)propanoic acid

C14H13N3O2S — CID 82166833

IUPAC3-(6-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)propanoic acid
SMILESCc1sc2nnc(CCC(=O)O)n2c1-c1ccccc1
InChIInChI=1S/C14H13N3O2S/c1-9-13(10-5-3-2-4-6-10)17-11(7-8-12(18)19)15-16-14(17)20-9/h2-6H,7-8H2,1H3,(H,18,19)
InChIKeyIIRACALBROTUFM-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.78
Rot. Bonds4

About 3-(6-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)propanoic acid

3-(6-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)propanoic acid (PubChem CID 82166833) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-(6-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)propanoic acid
PubChem CID82166833
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name3-(6-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)propanoic acid
SMILESCc1sc2nnc(CCC(=O)O)n2c1-c1ccccc1
InChIInChI=1S/C14H13N3O2S/c1-9-13(10-5-3-2-4-6-10)17-11(7-8-12(18)19)15-16-14(17)20-9/h2-6H,7-8H2,1H3,(H,18,19)
InChIKeyIIRACALBROTUFM-UHFFFAOYSA-N
XLogP2.78
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)aniline
CID 82166836
6-methyl-5-phenyl-2H-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-thione
CID 89466120
2-methyl-1-phenyl-[1,3]thiazolo[3,2-a]quinazolin-5-one
CID 12072605
3-(2-methyl-1-oxo-3-phenylisoquinolin-4-yl)propanoic acid
CID 15839869
5-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pentanoic acid
CID 114352690
3-(1-bromo-5-methylimidazo[1,5-a]pyridin-3-yl)propanoic acid
CID 84743539
2-methyl-6-phenyl-3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 39200734
6-(4-ethylphenyl)-2-methyl-3-phenylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198440
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanoic acid
CID 45030912
3-(1-tert-butylbenzimidazol-2-yl)propanoic acid
CID 43142589
3-(5-fluoro-1-methylimidazo[1,5-a]pyridin-3-yl)propanoic acid
CID 83890451

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)propanoic acid?
The IUPAC name of 3-(6-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)propanoic acid (CID 82166833) is 3-(6-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(6-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)propanoic acid?
The canonical SMILES for 3-(6-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)propanoic acid is Cc1sc2nnc(CCC(=O)O)n2c1-c1ccccc1.
What is the InChIKey of 3-(6-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)propanoic acid?
The InChIKey is IIRACALBROTUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-9-13(10-5-3-2-4-6-10)17-11(7-8-12(18)19)15-16-14(17)20-9/h2-6H,7-8H2,1H3,(H,18,19).
What are the key properties of 3-(6-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)propanoic acid?
3-(6-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)propanoic acid has a molecular weight of 287.34 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)propanoic acid is sourced from PubChem (CID 82166833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).