3-tert-butyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid

C12H15N3O2S — CID 90305891

IUPAC3-tert-butyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
SMILESCSc1cc(C(=O)O)cc2nnc(C(C)(C)C)n12
InChIInChI=1S/C12H15N3O2S/c1-12(2,3)11-14-13-8-5-7(10(16)17)6-9(18-4)15(8)11/h5-6H,1-4H3,(H,16,17)
InChIKeyBEINVVPQDKFVLP-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.45
Rot. Bonds2

About 3-tert-butyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid

3-tert-butyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid (PubChem CID 90305891) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-tert-butyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
PubChem CID90305891
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name3-tert-butyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
SMILESCSc1cc(C(=O)O)cc2nnc(C(C)(C)C)n12
InChIInChI=1S/C12H15N3O2S/c1-12(2,3)11-14-13-8-5-7(10(16)17)6-9(18-4)15(8)11/h5-6H,1-4H3,(H,16,17)
InChIKeyBEINVVPQDKFVLP-UHFFFAOYSA-N
XLogP2.45
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
The IUPAC name of 3-tert-butyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid (CID 90305891) is 3-tert-butyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
The canonical SMILES for 3-tert-butyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid is CSc1cc(C(=O)O)cc2nnc(C(C)(C)C)n12.
What is the InChIKey of 3-tert-butyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
The InChIKey is BEINVVPQDKFVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-12(2,3)11-14-13-8-5-7(10(16)17)6-9(18-4)15(8)11/h5-6H,1-4H3,(H,16,17).
What are the key properties of 3-tert-butyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
3-tert-butyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid has a molecular weight of 265.34 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid is sourced from PubChem (CID 90305891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).