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

C10H8N4O2S — CID 709623

IUPAC2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetic acid
SMILESO=C(O)CSc1n[nH]c2nc3ccccc3n12
InChIInChI=1S/C10H8N4O2S/c15-8(16)5-17-10-13-12-9-11-6-3-1-2-4-7(6)14(9)10/h1-4H,5H2,(H,11,12)(H,15,16)
InChIKeyDPEHVUSOWTYNQA-UHFFFAOYSA-N
MW248.27 g/mol
LogP1.39
Rot. Bonds3

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

2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetic acid (PubChem CID 709623) has the molecular formula C10H8N4O2S and a molecular weight of 248.27 g/mol. Its IUPAC name is 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetic acid
PubChem CID709623
Molecular FormulaC10H8N4O2S
Molecular Weight248.27 g/mol
Exact Mass248.04
IUPAC Name2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetic acid
SMILESO=C(O)CSc1n[nH]c2nc3ccccc3n12
InChIInChI=1S/C10H8N4O2S/c15-8(16)5-17-10-13-12-9-11-6-3-1-2-4-7(6)14(9)10/h1-4H,5H2,(H,11,12)(H,15,16)
InChIKeyDPEHVUSOWTYNQA-UHFFFAOYSA-N
XLogP1.39
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 51.39
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)acetic acid?
The IUPAC name of 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetic acid (CID 709623) is 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetic acid.
What is the SMILES notation for 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetic acid?
The canonical SMILES for 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetic acid is O=C(O)CSc1n[nH]c2nc3ccccc3n12.
What is the InChIKey of 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetic acid?
The InChIKey is DPEHVUSOWTYNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2S/c15-8(16)5-17-10-13-12-9-11-6-3-1-2-4-7(6)14(9)10/h1-4H,5H2,(H,11,12)(H,15,16).
What are the key properties of 2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetic acid?
2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetic acid has a molecular weight of 248.27 g/mol, XLogP of 1.39, 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)acetic acid is sourced from PubChem (CID 709623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).