3-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylpropanoic acid

C6H9N3O2S — CID 56632771

IUPAC3-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylpropanoic acid
SMILESCC(Cc1nsc(N)n1)C(=O)O
InChIInChI=1S/C6H9N3O2S/c1-3(5(10)11)2-4-8-6(7)12-9-4/h3H,2H2,1H3,(H,10,11)(H2,7,8,9)
InChIKeyBQGHCVUKZYMCSI-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.38
Rot. Bonds3

About 3-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylpropanoic acid

3-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylpropanoic acid (PubChem CID 56632771) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is 3-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylpropanoic acid
PubChem CID56632771
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Name3-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylpropanoic acid
SMILESCC(Cc1nsc(N)n1)C(=O)O
InChIInChI=1S/C6H9N3O2S/c1-3(5(10)11)2-4-8-6(7)12-9-4/h3H,2H2,1H3,(H,10,11)(H2,7,8,9)
InChIKeyBQGHCVUKZYMCSI-UHFFFAOYSA-N
XLogP0.38
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylpropanoic acid (CID 56632771) is 3-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylpropanoic acid is CC(Cc1nsc(N)n1)C(=O)O.
What is the InChIKey of 3-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylpropanoic acid?
The InChIKey is BQGHCVUKZYMCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c1-3(5(10)11)2-4-8-6(7)12-9-4/h3H,2H2,1H3,(H,10,11)(H2,7,8,9).
What are the key properties of 3-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylpropanoic acid?
3-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylpropanoic acid has a molecular weight of 187.22 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1,2,4-thiadiazol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 56632771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).