3-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid

C11H10N4O2S — CID 717818

IUPAC3-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid
SMILESO=C(O)CCSc1n[nH]c2nc3ccccc3n12
InChIInChI=1S/C11H10N4O2S/c16-9(17)5-6-18-11-14-13-10-12-7-3-1-2-4-8(7)15(10)11/h1-4H,5-6H2,(H,12,13)(H,16,17)
InChIKeyIJRZAJPXIICNLX-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.78
Rot. Bonds4

About 3-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid

3-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid (PubChem CID 717818) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is 3-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid
PubChem CID717818
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name3-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid
SMILESO=C(O)CCSc1n[nH]c2nc3ccccc3n12
InChIInChI=1S/C11H10N4O2S/c16-9(17)5-6-18-11-14-13-10-12-7-3-1-2-4-8(7)15(10)11/h1-4H,5-6H2,(H,12,13)(H,16,17)
InChIKeyIJRZAJPXIICNLX-UHFFFAOYSA-N
XLogP1.78
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid?
The IUPAC name of 3-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid (CID 717818) is 3-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid?
The canonical SMILES for 3-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid is O=C(O)CCSc1n[nH]c2nc3ccccc3n12.
What is the InChIKey of 3-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid?
The InChIKey is IJRZAJPXIICNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c16-9(17)5-6-18-11-14-13-10-12-7-3-1-2-4-8(7)15(10)11/h1-4H,5-6H2,(H,12,13)(H,16,17).
What are the key properties of 3-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid?
3-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid has a molecular weight of 262.29 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid is sourced from PubChem (CID 717818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).