3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid

C13H18N4O2S — CID 103551597

IUPAC3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid
SMILESCC(C)(C)c1nnc2sc(C3CCC(C(=O)O)C3)nn12
InChIInChI=1S/C13H18N4O2S/c1-13(2,3)11-14-15-12-17(11)16-9(20-12)7-4-5-8(6-7)10(18)19/h7-8H,4-6H2,1-3H3,(H,18,19)
InChIKeyJKWYBFPIPFNDFK-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.45
Rot. Bonds2

About 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid

3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid (PubChem CID 103551597) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid
PubChem CID103551597
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid
SMILESCC(C)(C)c1nnc2sc(C3CCC(C(=O)O)C3)nn12
InChIInChI=1S/C13H18N4O2S/c1-13(2,3)11-14-15-12-17(11)16-9(20-12)7-4-5-8(6-7)10(18)19/h7-8H,4-6H2,1-3H3,(H,18,19)
InChIKeyJKWYBFPIPFNDFK-UHFFFAOYSA-N
XLogP2.45
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid (CID 103551597) is 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid is CC(C)(C)c1nnc2sc(C3CCC(C(=O)O)C3)nn12.
What is the InChIKey of 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid?
The InChIKey is JKWYBFPIPFNDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-13(2,3)11-14-15-12-17(11)16-9(20-12)7-4-5-8(6-7)10(18)19/h7-8H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid?
3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103551597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).