3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylbutanoic acid

C13H18N4O2S — CID 103499798

IUPAC3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1nn2c(C3CCCC3)nnc2s1
InChIInChI=1S/C13H18N4O2S/c1-7(8(2)12(18)19)11-16-17-10(9-5-3-4-6-9)14-15-13(17)20-11/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyNHNPKHBYVMMCFV-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.67
Rot. Bonds4

About 3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylbutanoic acid

3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylbutanoic acid (PubChem CID 103499798) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylbutanoic acid
PubChem CID103499798
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1nn2c(C3CCCC3)nnc2s1
InChIInChI=1S/C13H18N4O2S/c1-7(8(2)12(18)19)11-16-17-10(9-5-3-4-6-9)14-15-13(17)20-11/h7-9H,3-6H2,1-2H3,(H,18,19)
InChIKeyNHNPKHBYVMMCFV-UHFFFAOYSA-N
XLogP2.67
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylbutanoic acid?
The IUPAC name of 3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylbutanoic acid (CID 103499798) is 3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylbutanoic acid?
The canonical SMILES for 3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylbutanoic acid is CC(C(=O)O)C(C)c1nn2c(C3CCCC3)nnc2s1.
What is the InChIKey of 3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylbutanoic acid?
The InChIKey is NHNPKHBYVMMCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-7(8(2)12(18)19)11-16-17-10(9-5-3-4-6-9)14-15-13(17)20-11/h7-9H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylbutanoic acid?
3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylbutanoic acid has a molecular weight of 294.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylbutanoic acid is sourced from PubChem (CID 103499798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).