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

C25H21FN4S — CID 127025152

IUPAC3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1ccc(C2=Nn3c(nnc3C(C)c3ccc(-c4ccccc4)c(F)c3)SC2)cc1
InChIInChI=1S/C25H21FN4S/c1-16-8-10-19(11-9-16)23-15-31-25-28-27-24(30(25)29-23)17(2)20-12-13-21(22(26)14-20)18-6-4-3-5-7-18/h3-14,17H,15H2,1-2H3
InChIKeyJLDVFSQZOVHYCD-UHFFFAOYSA-N
MW428.54 g/mol
LogP5.90
Rot. Bonds4

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

3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127025152) has the molecular formula C25H21FN4S and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID127025152
Molecular FormulaC25H21FN4S
Molecular Weight428.54 g/mol
Exact Mass428.15
IUPAC Name3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCc1ccc(C2=Nn3c(nnc3C(C)c3ccc(-c4ccccc4)c(F)c3)SC2)cc1
InChIInChI=1S/C25H21FN4S/c1-16-8-10-19(11-9-16)23-15-31-25-28-27-24(30(25)29-23)17(2)20-12-13-21(22(26)14-20)18-6-4-3-5-7-18/h3-14,17H,15H2,1-2H3
InChIKeyJLDVFSQZOVHYCD-UHFFFAOYSA-N
XLogP5.90
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-methylphenyl)-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-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127025152) is 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Cc1ccc(C2=Nn3c(nnc3C(C)c3ccc(-c4ccccc4)c(F)c3)SC2)cc1.
What is the InChIKey of 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is JLDVFSQZOVHYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4S/c1-16-8-10-19(11-9-16)23-15-31-25-28-27-24(30(25)29-23)17(2)20-12-13-21(22(26)14-20)18-6-4-3-5-7-18/h3-14,17H,15H2,1-2H3.
What are the key properties of 3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 428.54 g/mol, XLogP of 5.90, 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-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127025152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).