7-methyl-2-(trifluoromethyl)-6H-pyrazolo[1,5-a][1,3,5]triazine-4-thione

C7H5F3N4S — CID 168951087

IUPAC7-methyl-2-(trifluoromethyl)-6H-pyrazolo[1,5-a][1,3,5]triazine-4-thione
SMILESCc1cc2nc(C(F)(F)F)nc(=S)n2[nH]1
InChIInChI=1S/C7H5F3N4S/c1-3-2-4-11-5(7(8,9)10)12-6(15)14(4)13-3/h2,13H,1H3
InChIKeyRLKUDNIUIDNVFE-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.11
Rot. Bonds

About 7-methyl-2-(trifluoromethyl)-6H-pyrazolo[1,5-a][1,3,5]triazine-4-thione

7-methyl-2-(trifluoromethyl)-6H-pyrazolo[1,5-a][1,3,5]triazine-4-thione (PubChem CID 168951087) has the molecular formula C7H5F3N4S and a molecular weight of 234.21 g/mol. Its IUPAC name is 7-methyl-2-(trifluoromethyl)-6H-pyrazolo[1,5-a][1,3,5]triazine-4-thione.

Molecular Properties

Compound Name7-methyl-2-(trifluoromethyl)-6H-pyrazolo[1,5-a][1,3,5]triazine-4-thione
PubChem CID168951087
Molecular FormulaC7H5F3N4S
Molecular Weight234.21 g/mol
Exact Mass234.02
IUPAC Name7-methyl-2-(trifluoromethyl)-6H-pyrazolo[1,5-a][1,3,5]triazine-4-thione
SMILESCc1cc2nc(C(F)(F)F)nc(=S)n2[nH]1
InChIInChI=1S/C7H5F3N4S/c1-3-2-4-11-5(7(8,9)10)12-6(15)14(4)13-3/h2,13H,1H3
InChIKeyRLKUDNIUIDNVFE-UHFFFAOYSA-N
XLogP2.11
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.11
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 7-methyl-2-(trifluoromethyl)-6H-pyrazolo[1,5-a][1,3,5]triazine-4-thione?
The IUPAC name of 7-methyl-2-(trifluoromethyl)-6H-pyrazolo[1,5-a][1,3,5]triazine-4-thione (CID 168951087) is 7-methyl-2-(trifluoromethyl)-6H-pyrazolo[1,5-a][1,3,5]triazine-4-thione.
What is the SMILES notation for 7-methyl-2-(trifluoromethyl)-6H-pyrazolo[1,5-a][1,3,5]triazine-4-thione?
The canonical SMILES for 7-methyl-2-(trifluoromethyl)-6H-pyrazolo[1,5-a][1,3,5]triazine-4-thione is Cc1cc2nc(C(F)(F)F)nc(=S)n2[nH]1.
What is the InChIKey of 7-methyl-2-(trifluoromethyl)-6H-pyrazolo[1,5-a][1,3,5]triazine-4-thione?
The InChIKey is RLKUDNIUIDNVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N4S/c1-3-2-4-11-5(7(8,9)10)12-6(15)14(4)13-3/h2,13H,1H3.
What are the key properties of 7-methyl-2-(trifluoromethyl)-6H-pyrazolo[1,5-a][1,3,5]triazine-4-thione?
7-methyl-2-(trifluoromethyl)-6H-pyrazolo[1,5-a][1,3,5]triazine-4-thione has a molecular weight of 234.21 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(trifluoromethyl)-6H-pyrazolo[1,5-a][1,3,5]triazine-4-thione is sourced from PubChem (CID 168951087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).