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

C15H12N4S — CID 1243921

IUPAC4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
SMILESS=c1[nH]nc2n(Cc3ccccc3)c3ccccc3n12
InChIInChI=1S/C15H12N4S/c20-15-17-16-14-18(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)19(14)15/h1-9H,10H2,(H,17,20)
InChIKeyFQMBNTVAHPCSBG-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.39
Rot. Bonds2

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

4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione (PubChem CID 1243921) has the molecular formula C15H12N4S and a molecular weight of 280.36 g/mol. Its IUPAC name is 4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione.

Molecular Properties

Compound Name4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
PubChem CID1243921
Molecular FormulaC15H12N4S
Molecular Weight280.36 g/mol
Exact Mass280.08
IUPAC Name4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
SMILESS=c1[nH]nc2n(Cc3ccccc3)c3ccccc3n12
InChIInChI=1S/C15H12N4S/c20-15-17-16-14-18(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)19(14)15/h1-9H,10H2,(H,17,20)
InChIKeyFQMBNTVAHPCSBG-UHFFFAOYSA-N
XLogP3.39
TPSA38.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione?
The IUPAC name of 4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione (CID 1243921) is 4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione.
What is the SMILES notation for 4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione?
The canonical SMILES for 4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione is S=c1[nH]nc2n(Cc3ccccc3)c3ccccc3n12.
What is the InChIKey of 4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione?
The InChIKey is FQMBNTVAHPCSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4S/c20-15-17-16-14-18(10-11-6-2-1-3-7-11)12-8-4-5-9-13(12)19(14)15/h1-9H,10H2,(H,17,20).
What are the key properties of 4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione?
4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione has a molecular weight of 280.36 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione is sourced from PubChem (CID 1243921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).