2-(2-methylpropyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole-6-carboxylic acid

C9H11N3O2S — CID 82473425

IUPAC2-(2-methylpropyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole-6-carboxylic acid
SMILESCC(C)Cc1nc2scc(C(=O)O)n2n1
InChIInChI=1S/C9H11N3O2S/c1-5(2)3-7-10-9-12(11-7)6(4-15-9)8(13)14/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyDHMZSNOUJJYBSH-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.69
Rot. Bonds3

About 2-(2-methylpropyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole-6-carboxylic acid

2-(2-methylpropyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole-6-carboxylic acid (PubChem CID 82473425) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-(2-methylpropyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole-6-carboxylic acid
PubChem CID82473425
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name2-(2-methylpropyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole-6-carboxylic acid
SMILESCC(C)Cc1nc2scc(C(=O)O)n2n1
InChIInChI=1S/C9H11N3O2S/c1-5(2)3-7-10-9-12(11-7)6(4-15-9)8(13)14/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyDHMZSNOUJJYBSH-UHFFFAOYSA-N
XLogP1.69
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole-6-carboxylic acid?
The IUPAC name of 2-(2-methylpropyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole-6-carboxylic acid (CID 82473425) is 2-(2-methylpropyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole-6-carboxylic acid.
What is the SMILES notation for 2-(2-methylpropyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole-6-carboxylic acid?
The canonical SMILES for 2-(2-methylpropyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole-6-carboxylic acid is CC(C)Cc1nc2scc(C(=O)O)n2n1.
What is the InChIKey of 2-(2-methylpropyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole-6-carboxylic acid?
The InChIKey is DHMZSNOUJJYBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-5(2)3-7-10-9-12(11-7)6(4-15-9)8(13)14/h4-5H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-(2-methylpropyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole-6-carboxylic acid?
2-(2-methylpropyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole-6-carboxylic acid has a molecular weight of 225.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-[1,3]thiazolo[3,2-b][1,2,4]triazole-6-carboxylic acid is sourced from PubChem (CID 82473425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).