3-[ethyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid

C7H11N5O3S — CID 114913370

IUPAC3-[ethyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Nc1nnns1
InChIInChI=1S/C7H11N5O3S/c1-2-12(4-3-5(13)14)7(15)8-6-9-10-11-16-6/h2-4H2,1H3,(H,13,14)(H,8,9,11,15)
InChIKeyHTBRLLMHTFEMQW-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.26
Rot. Bonds5

About 3-[ethyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid

3-[ethyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid (PubChem CID 114913370) has the molecular formula C7H11N5O3S and a molecular weight of 245.26 g/mol. Its IUPAC name is 3-[ethyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid
PubChem CID114913370
Molecular FormulaC7H11N5O3S
Molecular Weight245.26 g/mol
Exact Mass245.06
IUPAC Name3-[ethyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)Nc1nnns1
InChIInChI=1S/C7H11N5O3S/c1-2-12(4-3-5(13)14)7(15)8-6-9-10-11-16-6/h2-4H2,1H3,(H,13,14)(H,8,9,11,15)
InChIKeyHTBRLLMHTFEMQW-UHFFFAOYSA-N
XLogP0.26
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid (CID 114913370) is 3-[ethyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid is CCN(CCC(=O)O)C(=O)Nc1nnns1.
What is the InChIKey of 3-[ethyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid?
The InChIKey is HTBRLLMHTFEMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O3S/c1-2-12(4-3-5(13)14)7(15)8-6-9-10-11-16-6/h2-4H2,1H3,(H,13,14)(H,8,9,11,15).
What are the key properties of 3-[ethyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid?
3-[ethyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid has a molecular weight of 245.26 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(thiatriazol-5-ylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 114913370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).