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

C9H8N4S — CID 703960

IUPAC4-methyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
SMILESCn1c2ccccc2n2c(=S)[nH]nc12
InChIInChI=1S/C9H8N4S/c1-12-6-4-2-3-5-7(6)13-8(12)10-11-9(13)14/h2-5H,1H3,(H,11,14)
InChIKeyKKRXWMLLDAIWCO-UHFFFAOYSA-N
MW204.26 g/mol
LogP1.88
Rot. Bonds

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

4-methyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione (PubChem CID 703960) has the molecular formula C9H8N4S and a molecular weight of 204.26 g/mol. Its IUPAC name is 4-methyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione.

Molecular Properties

Compound Name4-methyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
PubChem CID703960
Molecular FormulaC9H8N4S
Molecular Weight204.26 g/mol
Exact Mass204.05
IUPAC Name4-methyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione
SMILESCn1c2ccccc2n2c(=S)[nH]nc12
InChIInChI=1S/C9H8N4S/c1-12-6-4-2-3-5-7(6)13-8(12)10-11-9(13)14/h2-5H,1H3,(H,11,14)
InChIKeyKKRXWMLLDAIWCO-UHFFFAOYSA-N
XLogP1.88
TPSA38.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.26
LogP ≤ 51.88
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-methyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione?
The IUPAC name of 4-methyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione (CID 703960) is 4-methyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione.
What is the SMILES notation for 4-methyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione?
The canonical SMILES for 4-methyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione is Cn1c2ccccc2n2c(=S)[nH]nc12.
What is the InChIKey of 4-methyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione?
The InChIKey is KKRXWMLLDAIWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4S/c1-12-6-4-2-3-5-7(6)13-8(12)10-11-9(13)14/h2-5H,1H3,(H,11,14).
What are the key properties of 4-methyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione?
4-methyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione has a molecular weight of 204.26 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2H-[1,2,4]triazolo[4,3-a]benzimidazole-1-thione is sourced from PubChem (CID 703960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).