7-methyl-5-phenyl-2H-pyrazolo[3,4-e][1,2,4]triazine-3-thione

C11H9N5S — CID 6399547

IUPAC7-methyl-5-phenyl-2H-pyrazolo[3,4-e][1,2,4]triazine-3-thione
SMILESCc1nn(-c2ccccc2)c2nc(=S)[nH]nc12
InChIInChI=1S/C11H9N5S/c1-7-9-10(12-11(17)14-13-9)16(15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,14,17)
InChIKeyIUGLLZFLFRHENZ-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.18
Rot. Bonds1

About 7-methyl-5-phenyl-2H-pyrazolo[3,4-e][1,2,4]triazine-3-thione

7-methyl-5-phenyl-2H-pyrazolo[3,4-e][1,2,4]triazine-3-thione (PubChem CID 6399547) has the molecular formula C11H9N5S and a molecular weight of 243.30 g/mol. Its IUPAC name is 7-methyl-5-phenyl-2H-pyrazolo[3,4-e][1,2,4]triazine-3-thione.

Molecular Properties

Compound Name7-methyl-5-phenyl-2H-pyrazolo[3,4-e][1,2,4]triazine-3-thione
PubChem CID6399547
Molecular FormulaC11H9N5S
Molecular Weight243.30 g/mol
Exact Mass243.06
IUPAC Name7-methyl-5-phenyl-2H-pyrazolo[3,4-e][1,2,4]triazine-3-thione
SMILESCc1nn(-c2ccccc2)c2nc(=S)[nH]nc12
InChIInChI=1S/C11H9N5S/c1-7-9-10(12-11(17)14-13-9)16(15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,14,17)
InChIKeyIUGLLZFLFRHENZ-UHFFFAOYSA-N
XLogP2.18
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-methyl-5-phenyl-2H-pyrazolo[3,4-e][1,2,4]triazine-3-thione?
The IUPAC name of 7-methyl-5-phenyl-2H-pyrazolo[3,4-e][1,2,4]triazine-3-thione (CID 6399547) is 7-methyl-5-phenyl-2H-pyrazolo[3,4-e][1,2,4]triazine-3-thione.
What is the SMILES notation for 7-methyl-5-phenyl-2H-pyrazolo[3,4-e][1,2,4]triazine-3-thione?
The canonical SMILES for 7-methyl-5-phenyl-2H-pyrazolo[3,4-e][1,2,4]triazine-3-thione is Cc1nn(-c2ccccc2)c2nc(=S)[nH]nc12.
What is the InChIKey of 7-methyl-5-phenyl-2H-pyrazolo[3,4-e][1,2,4]triazine-3-thione?
The InChIKey is IUGLLZFLFRHENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5S/c1-7-9-10(12-11(17)14-13-9)16(15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,14,17).
What are the key properties of 7-methyl-5-phenyl-2H-pyrazolo[3,4-e][1,2,4]triazine-3-thione?
7-methyl-5-phenyl-2H-pyrazolo[3,4-e][1,2,4]triazine-3-thione has a molecular weight of 243.30 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-phenyl-2H-pyrazolo[3,4-e][1,2,4]triazine-3-thione is sourced from PubChem (CID 6399547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).