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

C24H17Cl2FN4S — CID 127025149

IUPAC6-(2,4-dichlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2
InChIInChI=1S/C24H17Cl2FN4S/c1-14(16-7-9-18(21(27)11-16)15-5-3-2-4-6-15)23-28-29-24-31(23)30-22(13-32-24)19-10-8-17(25)12-20(19)26/h2-12,14H,13H2,1H3
InChIKeyVTQPJEKBZMDZAB-UHFFFAOYSA-N
MW483.40 g/mol
LogP6.90
Rot. Bonds4

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

6-(2,4-dichlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 127025149) has the molecular formula C24H17Cl2FN4S and a molecular weight of 483.40 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID127025149
Molecular FormulaC24H17Cl2FN4S
Molecular Weight483.40 g/mol
Exact Mass482.05
IUPAC Name6-(2,4-dichlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2
InChIInChI=1S/C24H17Cl2FN4S/c1-14(16-7-9-18(21(27)11-16)15-5-3-2-4-6-15)23-28-29-24-31(23)30-22(13-32-24)19-10-8-17(25)12-20(19)26/h2-12,14H,13H2,1H3
InChIKeyVTQPJEKBZMDZAB-UHFFFAOYSA-N
XLogP6.90
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.40
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-chlorophenyl)-3-[(2-fluorophenyl)methyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3561246
6-(2,4-dichlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4324409
6-(4-methylphenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 127028578
3,6-bis(2,4-dichloro-5-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 24203066
6-(4-chlorophenyl)-3-(2,4-dichloro-5-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 24203068
6-(4-fluorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 127025147
6-(4-chlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 127025148
3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 127025152
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
3-[1-(3-fluoro-4-phenylphenyl)ethyl]-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 127027951
6-(4-chlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 127028245
6-(2,4-dichlorophenyl)-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 127028246

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(2,4-dichlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 127025149) is 6-(2,4-dichlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(2,4-dichlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is CC(c1ccc(-c2ccccc2)c(F)c1)c1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2.
What is the InChIKey of 6-(2,4-dichlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is VTQPJEKBZMDZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2FN4S/c1-14(16-7-9-18(21(27)11-16)15-5-3-2-4-6-15)23-28-29-24-31(23)30-22(13-32-24)19-10-8-17(25)12-20(19)26/h2-12,14H,13H2,1H3.
What are the key properties of 6-(2,4-dichlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(2,4-dichlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 483.40 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-3-[1-(3-fluoro-4-phenylphenyl)ethyl]-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 127025149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).