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

C12H16N4O2S — CID 103551591

IUPAC3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid
SMILESCC(C)c1nnc2sc(C3CCC(C(=O)O)C3)nn12
InChIInChI=1S/C12H16N4O2S/c1-6(2)9-13-14-12-16(9)15-10(19-12)7-3-4-8(5-7)11(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyAEDPWOHIXKDNBE-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.28
Rot. Bonds3

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

3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid (PubChem CID 103551591) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid
PubChem CID103551591
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid
SMILESCC(C)c1nnc2sc(C3CCC(C(=O)O)C3)nn12
InChIInChI=1S/C12H16N4O2S/c1-6(2)9-13-14-12-16(9)15-10(19-12)7-3-4-8(5-7)11(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyAEDPWOHIXKDNBE-UHFFFAOYSA-N
XLogP2.28
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid (CID 103551591) is 3-(3-propan-2-yl-[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-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid is CC(C)c1nnc2sc(C3CCC(C(=O)O)C3)nn12.
What is the InChIKey of 3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid?
The InChIKey is AEDPWOHIXKDNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-6(2)9-13-14-12-16(9)15-10(19-12)7-3-4-8(5-7)11(17)18/h6-8H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid?
3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103551591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).