5-(2-propan-2-yloxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-carboxylic acid

C14H13N3O3S — CID 82166852

IUPAC5-(2-propan-2-yloxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-carboxylic acid
SMILESCC(C)Oc1ccccc1-c1csc2nnc(C(=O)O)n12
InChIInChI=1S/C14H13N3O3S/c1-8(2)20-11-6-4-3-5-9(11)10-7-21-14-16-15-12(13(18)19)17(10)14/h3-8H,1-2H3,(H,18,19)
InChIKeyBXFVXELCZRFYMB-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.94
Rot. Bonds4

About 5-(2-propan-2-yloxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-carboxylic acid

5-(2-propan-2-yloxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-carboxylic acid (PubChem CID 82166852) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 5-(2-propan-2-yloxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-propan-2-yloxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-carboxylic acid
PubChem CID82166852
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name5-(2-propan-2-yloxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-carboxylic acid
SMILESCC(C)Oc1ccccc1-c1csc2nnc(C(=O)O)n12
InChIInChI=1S/C14H13N3O3S/c1-8(2)20-11-6-4-3-5-9(11)10-7-21-14-16-15-12(13(18)19)17(10)14/h3-8H,1-2H3,(H,18,19)
InChIKeyBXFVXELCZRFYMB-UHFFFAOYSA-N
XLogP2.94
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-propan-2-yloxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-carboxylic acid?
The IUPAC name of 5-(2-propan-2-yloxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-carboxylic acid (CID 82166852) is 5-(2-propan-2-yloxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-propan-2-yloxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-carboxylic acid?
The canonical SMILES for 5-(2-propan-2-yloxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-carboxylic acid is CC(C)Oc1ccccc1-c1csc2nnc(C(=O)O)n12.
What is the InChIKey of 5-(2-propan-2-yloxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-carboxylic acid?
The InChIKey is BXFVXELCZRFYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-8(2)20-11-6-4-3-5-9(11)10-7-21-14-16-15-12(13(18)19)17(10)14/h3-8H,1-2H3,(H,18,19).
What are the key properties of 5-(2-propan-2-yloxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-carboxylic acid?
5-(2-propan-2-yloxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-propan-2-yloxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole-3-carboxylic acid is sourced from PubChem (CID 82166852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).