7-methyl-2-(trifluoromethyl)pyrazolo[1,5-c][1,3,5]thiadiazine-4-thione

C7H4F3N3S2 — CID 10977908

IUPAC7-methyl-2-(trifluoromethyl)pyrazolo[1,5-c][1,3,5]thiadiazine-4-thione
SMILESCc1cc2nc(C(F)(F)F)sc(=S)n2n1
InChIInChI=1S/C7H4F3N3S2/c1-3-2-4-11-5(7(8,9)10)15-6(14)13(4)12-3/h2H,1H3
InChIKeyMRXTVXVAFPFDME-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.85
Rot. Bonds

About 7-methyl-2-(trifluoromethyl)pyrazolo[1,5-c][1,3,5]thiadiazine-4-thione

7-methyl-2-(trifluoromethyl)pyrazolo[1,5-c][1,3,5]thiadiazine-4-thione (PubChem CID 10977908) has the molecular formula C7H4F3N3S2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 7-methyl-2-(trifluoromethyl)pyrazolo[1,5-c][1,3,5]thiadiazine-4-thione.

Molecular Properties

Compound Name7-methyl-2-(trifluoromethyl)pyrazolo[1,5-c][1,3,5]thiadiazine-4-thione
PubChem CID10977908
Molecular FormulaC7H4F3N3S2
Molecular Weight251.26 g/mol
Exact Mass250.98
IUPAC Name7-methyl-2-(trifluoromethyl)pyrazolo[1,5-c][1,3,5]thiadiazine-4-thione
SMILESCc1cc2nc(C(F)(F)F)sc(=S)n2n1
InChIInChI=1S/C7H4F3N3S2/c1-3-2-4-11-5(7(8,9)10)15-6(14)13(4)12-3/h2H,1H3
InChIKeyMRXTVXVAFPFDME-UHFFFAOYSA-N
XLogP2.85
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
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-2-(trifluoromethyl)pyrazolo[1,5-c][1,3,5]thiadiazine-4-thione?
The IUPAC name of 7-methyl-2-(trifluoromethyl)pyrazolo[1,5-c][1,3,5]thiadiazine-4-thione (CID 10977908) is 7-methyl-2-(trifluoromethyl)pyrazolo[1,5-c][1,3,5]thiadiazine-4-thione.
What is the SMILES notation for 7-methyl-2-(trifluoromethyl)pyrazolo[1,5-c][1,3,5]thiadiazine-4-thione?
The canonical SMILES for 7-methyl-2-(trifluoromethyl)pyrazolo[1,5-c][1,3,5]thiadiazine-4-thione is Cc1cc2nc(C(F)(F)F)sc(=S)n2n1.
What is the InChIKey of 7-methyl-2-(trifluoromethyl)pyrazolo[1,5-c][1,3,5]thiadiazine-4-thione?
The InChIKey is MRXTVXVAFPFDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F3N3S2/c1-3-2-4-11-5(7(8,9)10)15-6(14)13(4)12-3/h2H,1H3.
What are the key properties of 7-methyl-2-(trifluoromethyl)pyrazolo[1,5-c][1,3,5]thiadiazine-4-thione?
7-methyl-2-(trifluoromethyl)pyrazolo[1,5-c][1,3,5]thiadiazine-4-thione has a molecular weight of 251.26 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(trifluoromethyl)pyrazolo[1,5-c][1,3,5]thiadiazine-4-thione is sourced from PubChem (CID 10977908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).