8-benzyl-1H-imidazo[1,5-a][1,3,5]triazine-4-thione

C12H10N4S — CID 10243449

IUPAC8-benzyl-1H-imidazo[1,5-a][1,3,5]triazine-4-thione
SMILESS=c1nc[nH]c2c(Cc3ccccc3)ncn12
InChIInChI=1S/C12H10N4S/c17-12-14-7-13-11-10(15-8-16(11)12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14,17)
InChIKeyHSKPLUCPMNOYES-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.38
Rot. Bonds2

About 8-benzyl-1H-imidazo[1,5-a][1,3,5]triazine-4-thione

8-benzyl-1H-imidazo[1,5-a][1,3,5]triazine-4-thione (PubChem CID 10243449) has the molecular formula C12H10N4S and a molecular weight of 242.31 g/mol. Its IUPAC name is 8-benzyl-1H-imidazo[1,5-a][1,3,5]triazine-4-thione.

Molecular Properties

Compound Name8-benzyl-1H-imidazo[1,5-a][1,3,5]triazine-4-thione
PubChem CID10243449
Molecular FormulaC12H10N4S
Molecular Weight242.31 g/mol
Exact Mass242.06
IUPAC Name8-benzyl-1H-imidazo[1,5-a][1,3,5]triazine-4-thione
SMILESS=c1nc[nH]c2c(Cc3ccccc3)ncn12
InChIInChI=1S/C12H10N4S/c17-12-14-7-13-11-10(15-8-16(11)12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14,17)
InChIKeyHSKPLUCPMNOYES-UHFFFAOYSA-N
XLogP2.38
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.38
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 8-benzyl-1H-imidazo[1,5-a][1,3,5]triazine-4-thione?
The IUPAC name of 8-benzyl-1H-imidazo[1,5-a][1,3,5]triazine-4-thione (CID 10243449) is 8-benzyl-1H-imidazo[1,5-a][1,3,5]triazine-4-thione.
What is the SMILES notation for 8-benzyl-1H-imidazo[1,5-a][1,3,5]triazine-4-thione?
The canonical SMILES for 8-benzyl-1H-imidazo[1,5-a][1,3,5]triazine-4-thione is S=c1nc[nH]c2c(Cc3ccccc3)ncn12.
What is the InChIKey of 8-benzyl-1H-imidazo[1,5-a][1,3,5]triazine-4-thione?
The InChIKey is HSKPLUCPMNOYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4S/c17-12-14-7-13-11-10(15-8-16(11)12)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14,17).
What are the key properties of 8-benzyl-1H-imidazo[1,5-a][1,3,5]triazine-4-thione?
8-benzyl-1H-imidazo[1,5-a][1,3,5]triazine-4-thione has a molecular weight of 242.31 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-1H-imidazo[1,5-a][1,3,5]triazine-4-thione is sourced from PubChem (CID 10243449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).