3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C25H18F4N4S — CID 127027638

IUPAC3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1nnc2n1N=C(c1ccc(C(F)(F)F)cc1)CS2
InChIInChI=1S/C25H18F4N4S/c1-15(18-9-12-20(21(26)13-18)16-5-3-2-4-6-16)23-30-31-24-33(23)32-22(14-34-24)17-7-10-19(11-8-17)25(27,28)29/h2-13,15H,14H2,1H3
InChIKeyFFTRYLNGZCISJD-UHFFFAOYSA-N
MW482.51 g/mol
LogP6.61
Rot. Bonds4

About 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127027638) has the molecular formula C25H18F4N4S and a molecular weight of 482.51 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID127027638
Molecular FormulaC25H18F4N4S
Molecular Weight482.51 g/mol
Exact Mass482.12
IUPAC Name3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1nnc2n1N=C(c1ccc(C(F)(F)F)cc1)CS2
InChIInChI=1S/C25H18F4N4S/c1-15(18-9-12-20(21(26)13-18)16-5-3-2-4-6-16)23-30-31-24-33(23)32-22(14-34-24)17-7-10-19(11-8-17)25(27,28)29/h2-13,15H,14H2,1H3
InChIKeyFFTRYLNGZCISJD-UHFFFAOYSA-N
XLogP6.61
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127027638) is 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC(c1ccc(-c2ccccc2)c(F)c1)c1nnc2n1N=C(c1ccc(C(F)(F)F)cc1)CS2.
What is the InChIKey of 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is FFTRYLNGZCISJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N4S/c1-15(18-9-12-20(21(26)13-18)16-5-3-2-4-6-16)23-30-31-24-33(23)32-22(14-34-24)17-7-10-19(11-8-17)25(27,28)29/h2-13,15H,14H2,1H3.
What are the key properties of 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 482.51 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-[4-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127027638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).