2-methyl-3-(thiatriazol-5-yl)propanoic acid

C5H7N3O2S — CID 116985728

IUPAC2-methyl-3-(thiatriazol-5-yl)propanoic acid
SMILESCC(Cc1nnns1)C(=O)O
InChIInChI=1S/C5H7N3O2S/c1-3(5(9)10)2-4-6-7-8-11-4/h3H,2H2,1H3,(H,9,10)
InChIKeyMDUSLCPKBJMNJQ-UHFFFAOYSA-N
MW173.20 g/mol
LogP0.20
Rot. Bonds3

About 2-methyl-3-(thiatriazol-5-yl)propanoic acid

2-methyl-3-(thiatriazol-5-yl)propanoic acid (PubChem CID 116985728) has the molecular formula C5H7N3O2S and a molecular weight of 173.20 g/mol. Its IUPAC name is 2-methyl-3-(thiatriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(thiatriazol-5-yl)propanoic acid
PubChem CID116985728
Molecular FormulaC5H7N3O2S
Molecular Weight173.20 g/mol
Exact Mass173.03
IUPAC Name2-methyl-3-(thiatriazol-5-yl)propanoic acid
SMILESCC(Cc1nnns1)C(=O)O
InChIInChI=1S/C5H7N3O2S/c1-3(5(9)10)2-4-6-7-8-11-4/h3H,2H2,1H3,(H,9,10)
InChIKeyMDUSLCPKBJMNJQ-UHFFFAOYSA-N
XLogP0.20
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.20
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(thiatriazol-5-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(thiatriazol-5-yl)propanoic acid (CID 116985728) is 2-methyl-3-(thiatriazol-5-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(thiatriazol-5-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(thiatriazol-5-yl)propanoic acid is CC(Cc1nnns1)C(=O)O.
What is the InChIKey of 2-methyl-3-(thiatriazol-5-yl)propanoic acid?
The InChIKey is MDUSLCPKBJMNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O2S/c1-3(5(9)10)2-4-6-7-8-11-4/h3H,2H2,1H3,(H,9,10).
What are the key properties of 2-methyl-3-(thiatriazol-5-yl)propanoic acid?
2-methyl-3-(thiatriazol-5-yl)propanoic acid has a molecular weight of 173.20 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(thiatriazol-5-yl)propanoic acid is sourced from PubChem (CID 116985728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).