6-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C16H9Cl2FN4S — CID 3469744

IUPAC6-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFc1cccc(-c2nnc3n2NC(c2ccc(Cl)c(Cl)c2)=CS3)c1
InChIInChI=1S/C16H9Cl2FN4S/c17-12-5-4-9(7-13(12)18)14-8-24-16-21-20-15(23(16)22-14)10-2-1-3-11(19)6-10/h1-8,22H
InChIKeyHUBXKRUNZQDPPZ-UHFFFAOYSA-N
MW379.25 g/mol
LogP5.04
Rot. Bonds2

About 6-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 3469744) has the molecular formula C16H9Cl2FN4S and a molecular weight of 379.25 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID3469744
Molecular FormulaC16H9Cl2FN4S
Molecular Weight379.25 g/mol
Exact Mass377.99
IUPAC Name6-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFc1cccc(-c2nnc3n2NC(c2ccc(Cl)c(Cl)c2)=CS3)c1
InChIInChI=1S/C16H9Cl2FN4S/c17-12-5-4-9(7-13(12)18)14-8-24-16-21-20-15(23(16)22-14)10-2-1-3-11(19)6-10/h1-8,22H
InChIKeyHUBXKRUNZQDPPZ-UHFFFAOYSA-N
XLogP5.04
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.25
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine with MolForge

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Related Compounds

3-benzyl-6-[5-(3,4-dichlorophenyl)furan-2-yl]-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 5056837
6-(2,4-difluorophenyl)-3-methyl-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 170922233
4-(3,4-dichlorophenyl)-6-(3-fluorophenyl)-2-pyridin-4-ylpyrimidine
CID 5297690
3-(3-fluorophenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 22588374
4-[3-(3-fluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzene-1,2-diol
CID 3663215
1,2-dichloro-4-(3,5-difluorophenyl)benzene
CID 134623188
8-chloro-6-(3-fluorophenyl)quinoline
CID 174995672
1-[2-chloro-4-(3-fluorophenyl)phenyl]ethanone
CID 82770292
3-(3,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19729076
4-chloro-3-(3-fluorophenyl)benzaldehyde
CID 82106981
2-chloro-4-(3-fluorophenyl)benzoate
CID 86307112
4-chloro-3-(3-fluorophenyl)-2-methylpyridine
CID 165448690

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 3469744) is 6-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Fc1cccc(-c2nnc3n2NC(c2ccc(Cl)c(Cl)c2)=CS3)c1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is HUBXKRUNZQDPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2FN4S/c17-12-5-4-9(7-13(12)18)14-8-24-16-21-20-15(23(16)22-14)10-2-1-3-11(19)6-10/h1-8,22H.
What are the key properties of 6-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 379.25 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-3-(3-fluorophenyl)-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 3469744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).