8-[(4-methylphenyl)methyl]-1H-imidazo[1,5-a][1,3,5]triazine-4-thione

C13H12N4S — CID 10400183

IUPAC8-[(4-methylphenyl)methyl]-1H-imidazo[1,5-a][1,3,5]triazine-4-thione
SMILESCc1ccc(Cc2ncn3c(=S)nc[nH]c23)cc1
InChIInChI=1S/C13H12N4S/c1-9-2-4-10(5-3-9)6-11-12-14-7-15-13(18)17(12)8-16-11/h2-5,7-8H,6H2,1H3,(H,14,15,18)
InChIKeyVZAMVQWLVUCSDW-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.69
Rot. Bonds2

About 8-[(4-methylphenyl)methyl]-1H-imidazo[1,5-a][1,3,5]triazine-4-thione

8-[(4-methylphenyl)methyl]-1H-imidazo[1,5-a][1,3,5]triazine-4-thione (PubChem CID 10400183) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 8-[(4-methylphenyl)methyl]-1H-imidazo[1,5-a][1,3,5]triazine-4-thione.

Molecular Properties

Compound Name8-[(4-methylphenyl)methyl]-1H-imidazo[1,5-a][1,3,5]triazine-4-thione
PubChem CID10400183
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name8-[(4-methylphenyl)methyl]-1H-imidazo[1,5-a][1,3,5]triazine-4-thione
SMILESCc1ccc(Cc2ncn3c(=S)nc[nH]c23)cc1
InChIInChI=1S/C13H12N4S/c1-9-2-4-10(5-3-9)6-11-12-14-7-15-13(18)17(12)8-16-11/h2-5,7-8H,6H2,1H3,(H,14,15,18)
InChIKeyVZAMVQWLVUCSDW-UHFFFAOYSA-N
XLogP2.69
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.69
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-[(4-methylphenyl)methyl]-1H-imidazo[1,5-a][1,3,5]triazine-4-thione?
The IUPAC name of 8-[(4-methylphenyl)methyl]-1H-imidazo[1,5-a][1,3,5]triazine-4-thione (CID 10400183) is 8-[(4-methylphenyl)methyl]-1H-imidazo[1,5-a][1,3,5]triazine-4-thione.
What is the SMILES notation for 8-[(4-methylphenyl)methyl]-1H-imidazo[1,5-a][1,3,5]triazine-4-thione?
The canonical SMILES for 8-[(4-methylphenyl)methyl]-1H-imidazo[1,5-a][1,3,5]triazine-4-thione is Cc1ccc(Cc2ncn3c(=S)nc[nH]c23)cc1.
What is the InChIKey of 8-[(4-methylphenyl)methyl]-1H-imidazo[1,5-a][1,3,5]triazine-4-thione?
The InChIKey is VZAMVQWLVUCSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-9-2-4-10(5-3-9)6-11-12-14-7-15-13(18)17(12)8-16-11/h2-5,7-8H,6H2,1H3,(H,14,15,18).
What are the key properties of 8-[(4-methylphenyl)methyl]-1H-imidazo[1,5-a][1,3,5]triazine-4-thione?
8-[(4-methylphenyl)methyl]-1H-imidazo[1,5-a][1,3,5]triazine-4-thione has a molecular weight of 256.33 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methylphenyl)methyl]-1H-imidazo[1,5-a][1,3,5]triazine-4-thione is sourced from PubChem (CID 10400183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).