3H-[1,2,4]triazolo[4,3-a]benzimidazole-1-sulfonate

C8H5N4O3S- — CID 7312520

IUPAC3H-[1,2,4]triazolo[4,3-a]benzimidazole-1-sulfonate
SMILESO=S(=O)([O-])c1n[nH]c2nc3ccccc3n12
InChIInChI=1S/C8H6N4O3S/c13-16(14,15)8-11-10-7-9-5-3-1-2-4-6(5)12(7)8/h1-4H,(H,9,10)(H,13,14,15)/p-1
InChIKeyMPJJWBRIQCOBOF-UHFFFAOYSA-M
MW237.22 g/mol
LogP0.11
Rot. Bonds1

About 3H-[1,2,4]triazolo[4,3-a]benzimidazole-1-sulfonate

3H-[1,2,4]triazolo[4,3-a]benzimidazole-1-sulfonate (PubChem CID 7312520) has the molecular formula C8H5N4O3S- and a molecular weight of 237.22 g/mol. Its IUPAC name is 3H-[1,2,4]triazolo[4,3-a]benzimidazole-1-sulfonate.

Molecular Properties

Compound Name3H-[1,2,4]triazolo[4,3-a]benzimidazole-1-sulfonate
PubChem CID7312520
Molecular FormulaC8H5N4O3S-
Molecular Weight237.22 g/mol
Exact Mass237.01
IUPAC Name3H-[1,2,4]triazolo[4,3-a]benzimidazole-1-sulfonate
SMILESO=S(=O)([O-])c1n[nH]c2nc3ccccc3n12
InChIInChI=1S/C8H6N4O3S/c13-16(14,15)8-11-10-7-9-5-3-1-2-4-6(5)12(7)8/h1-4H,(H,9,10)(H,13,14,15)/p-1
InChIKeyMPJJWBRIQCOBOF-UHFFFAOYSA-M
XLogP0.11
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 1-methylbenzimidazole-2-sulfonate
CID 16637177
(2S)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propanoate
CID 2060293
3-(4-hydroxyphenyl)-1H-[1,2,4]triazino[4,3-a]benzimidazol-4-one
CID 135439478
1-propan-2-ylbenzimidazole-2-sulfonate
CID 7853257
1-prop-2-ynylsulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 17190757
1-[(2R)-butan-2-yl]benzimidazole-2-sulfonate
CID 7954379
(2R)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)cyclopentan-1-one
CID 2682582
1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2617672
N,N-diethyl-3-nitro-4-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)benzenesulfonamide
CID 24631960
1-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 7160511
1-(2-phenylquinazolin-4-yl)sulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 24649798
N-cyclohexyl-N-propan-2-yl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 17398955

Frequently Asked Questions

What is the IUPAC name of 3H-[1,2,4]triazolo[4,3-a]benzimidazole-1-sulfonate?
The IUPAC name of 3H-[1,2,4]triazolo[4,3-a]benzimidazole-1-sulfonate (CID 7312520) is 3H-[1,2,4]triazolo[4,3-a]benzimidazole-1-sulfonate.
What is the SMILES notation for 3H-[1,2,4]triazolo[4,3-a]benzimidazole-1-sulfonate?
The canonical SMILES for 3H-[1,2,4]triazolo[4,3-a]benzimidazole-1-sulfonate is O=S(=O)([O-])c1n[nH]c2nc3ccccc3n12.
What is the InChIKey of 3H-[1,2,4]triazolo[4,3-a]benzimidazole-1-sulfonate?
The InChIKey is MPJJWBRIQCOBOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6N4O3S/c13-16(14,15)8-11-10-7-9-5-3-1-2-4-6(5)12(7)8/h1-4H,(H,9,10)(H,13,14,15)/p-1.
What are the key properties of 3H-[1,2,4]triazolo[4,3-a]benzimidazole-1-sulfonate?
3H-[1,2,4]triazolo[4,3-a]benzimidazole-1-sulfonate has a molecular weight of 237.22 g/mol, XLogP of 0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-[1,2,4]triazolo[4,3-a]benzimidazole-1-sulfonate is sourced from PubChem (CID 7312520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).