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

C11H10N4O2S — CID 2772536

IUPAC2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid
SMILESCC(Sc1n[nH]c2nc3ccccc3n12)C(=O)O
InChIInChI=1S/C11H10N4O2S/c1-6(9(16)17)18-11-14-13-10-12-7-4-2-3-5-8(7)15(10)11/h2-6H,1H3,(H,12,13)(H,16,17)
InChIKeyAQXOMXLPRDVPIC-UHFFFAOYSA-N
MW262.29 g/mol
LogP1.78
Rot. Bonds3

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

2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid (PubChem CID 2772536) has the molecular formula C11H10N4O2S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid
PubChem CID2772536
Molecular FormulaC11H10N4O2S
Molecular Weight262.29 g/mol
Exact Mass262.05
IUPAC Name2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid
SMILESCC(Sc1n[nH]c2nc3ccccc3n12)C(=O)O
InChIInChI=1S/C11H10N4O2S/c1-6(9(16)17)18-11-14-13-10-12-7-4-2-3-5-8(7)15(10)11/h2-6H,1H3,(H,12,13)(H,16,17)
InChIKeyAQXOMXLPRDVPIC-UHFFFAOYSA-N
XLogP1.78
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
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 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid?
The IUPAC name of 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid (CID 2772536) is 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid is CC(Sc1n[nH]c2nc3ccccc3n12)C(=O)O.
What is the InChIKey of 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid?
The InChIKey is AQXOMXLPRDVPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O2S/c1-6(9(16)17)18-11-14-13-10-12-7-4-2-3-5-8(7)15(10)11/h2-6H,1H3,(H,12,13)(H,16,17).
What are the key properties of 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid?
2-(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, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoic acid is sourced from PubChem (CID 2772536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).