2-(3-fluoro-4-methylphenyl)-5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazole

C15H8F4N2S — CID 158954496

IUPAC2-(3-fluoro-4-methylphenyl)-5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazole
SMILESCc1ccc(-c2nnc(-c3ccc(F)c(F)c3F)s2)cc1F
InChIInChI=1S/C15H8F4N2S/c1-7-2-3-8(6-11(7)17)14-20-21-15(22-14)9-4-5-10(16)13(19)12(9)18/h2-6H,1H3
InChIKeyJLVJGRCVSDUUKA-UHFFFAOYSA-N
MW324.30 g/mol
LogP4.74
Rot. Bonds2

About 2-(3-fluoro-4-methylphenyl)-5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazole

2-(3-fluoro-4-methylphenyl)-5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazole (PubChem CID 158954496) has the molecular formula C15H8F4N2S and a molecular weight of 324.30 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazole
PubChem CID158954496
Molecular FormulaC15H8F4N2S
Molecular Weight324.30 g/mol
Exact Mass324.03
IUPAC Name2-(3-fluoro-4-methylphenyl)-5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazole
SMILESCc1ccc(-c2nnc(-c3ccc(F)c(F)c3F)s2)cc1F
InChIInChI=1S/C15H8F4N2S/c1-7-2-3-8(6-11(7)17)14-20-21-15(22-14)9-4-5-10(16)13(19)12(9)18/h2-6H,1H3
InChIKeyJLVJGRCVSDUUKA-UHFFFAOYSA-N
XLogP4.74
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,3,4-Thiadiazole, 2,5-diphenyl-
CID 15080
2-Methyl-5-phenyl-1,3,4-thiadiazole
CID 97425
1,3,4-Thiadiazole, 2-methoxy-5-phenyl-
CID 849918
2-Chloro-5-phenyl-1,3,4-thiadiazole
CID 253145
2-Benzylsulfanyl-5-phenyl-1,3,4-thiadiazole
CID 22482115
2-(Methylthio)-5-(P-tolyl)-1,3,4-thiadiazole
CID 3555790
2-Iodo-5-phenyl-1,3,4-thiadiazole
CID 63384141
2-Chloro-5-(2-fluorophenyl)-1,3,4-thiadiazole
CID 13318778
2-(2-Fluorophenyl)-5-methylsulfanyl-1,3,4-thiadiazole
CID 139221813
2-Phenyl-5-(phenylsulfanyl)-1,3,4-thiadiazole
CID 822049
1,3,4-Thiadiazole, 2-isopropyl-5-phenyl-
CID 605161
2-Methylsulfanyl-5-phenyl-1,3,4-thiadiazole
CID 13586968

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazole (CID 158954496) is 2-(3-fluoro-4-methylphenyl)-5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazole is Cc1ccc(-c2nnc(-c3ccc(F)c(F)c3F)s2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazole?
The InChIKey is JLVJGRCVSDUUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F4N2S/c1-7-2-3-8(6-11(7)17)14-20-21-15(22-14)9-4-5-10(16)13(19)12(9)18/h2-6H,1H3.
What are the key properties of 2-(3-fluoro-4-methylphenyl)-5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazole?
2-(3-fluoro-4-methylphenyl)-5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazole has a molecular weight of 324.30 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-5-(2,3,4-trifluorophenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 158954496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).