3-[4-(bromomethyl)phenyl]-5-phenyl-1,2,4-thiadiazole

C15H11BrN2S — CID 18731899

IUPAC3-[4-(bromomethyl)phenyl]-5-phenyl-1,2,4-thiadiazole
SMILESBrCc1ccc(-c2nsc(-c3ccccc3)n2)cc1
InChIInChI=1S/C15H11BrN2S/c16-10-11-6-8-12(9-7-11)14-17-15(19-18-14)13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyLEMBPHKLKHVPEK-UHFFFAOYSA-N
MW331.24 g/mol
LogP4.77
Rot. Bonds3

About 3-[4-(bromomethyl)phenyl]-5-phenyl-1,2,4-thiadiazole

3-[4-(bromomethyl)phenyl]-5-phenyl-1,2,4-thiadiazole (PubChem CID 18731899) has the molecular formula C15H11BrN2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 3-[4-(bromomethyl)phenyl]-5-phenyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-[4-(bromomethyl)phenyl]-5-phenyl-1,2,4-thiadiazole
PubChem CID18731899
Molecular FormulaC15H11BrN2S
Molecular Weight331.24 g/mol
Exact Mass329.98
IUPAC Name3-[4-(bromomethyl)phenyl]-5-phenyl-1,2,4-thiadiazole
SMILESBrCc1ccc(-c2nsc(-c3ccccc3)n2)cc1
InChIInChI=1S/C15H11BrN2S/c16-10-11-6-8-12(9-7-11)14-17-15(19-18-14)13-4-2-1-3-5-13/h1-9H,10H2
InChIKeyLEMBPHKLKHVPEK-UHFFFAOYSA-N
XLogP4.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-5-phenyl-1,2,4-thiadiazole
CID 12846883
5-(4-chlorophenyl)-3-phenyl-1,2,4-thiadiazole
CID 86217654
N,N-diphenyl-4-[5-[4-(N-phenylanilino)phenyl]-1,2,4-thiadiazol-3-yl]aniline
CID 135398461
1,1'-biphenyl;1-(bromomethyl)-4-phenylbenzene
CID 174560327
5-(3-methylphenyl)-3-phenyl-1,2,4-thiadiazole
CID 146169333
1,1'-biphenyl;bromomethylbenzene
CID 18398670
3-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-phenyl-1,2,4-thiadiazole
CID 121245061
5-(4-fluorophenyl)-3-(4-methylphenyl)-1,2,4-thiadiazole
CID 22611069
ethane;2-fluoro-5-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid
CID 144977351
3-(4-naphthalen-1-ylphenyl)-5-[4-(4-phenylcarbazol-9-yl)phenyl]-1,2,4-thiadiazole
CID 146533828
9-[4-(bromomethyl)phenyl]acridine
CID 10712694
9,9-dimethyl-N-(4-phenylphenyl)-N-[4-[3-(4-phenylphenyl)-1,2,4-thiadiazol-5-yl]phenyl]fluoren-3-amine
CID 146533736

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)phenyl]-5-phenyl-1,2,4-thiadiazole?
The IUPAC name of 3-[4-(bromomethyl)phenyl]-5-phenyl-1,2,4-thiadiazole (CID 18731899) is 3-[4-(bromomethyl)phenyl]-5-phenyl-1,2,4-thiadiazole.
What is the SMILES notation for 3-[4-(bromomethyl)phenyl]-5-phenyl-1,2,4-thiadiazole?
The canonical SMILES for 3-[4-(bromomethyl)phenyl]-5-phenyl-1,2,4-thiadiazole is BrCc1ccc(-c2nsc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-[4-(bromomethyl)phenyl]-5-phenyl-1,2,4-thiadiazole?
The InChIKey is LEMBPHKLKHVPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2S/c16-10-11-6-8-12(9-7-11)14-17-15(19-18-14)13-4-2-1-3-5-13/h1-9H,10H2.
What are the key properties of 3-[4-(bromomethyl)phenyl]-5-phenyl-1,2,4-thiadiazole?
3-[4-(bromomethyl)phenyl]-5-phenyl-1,2,4-thiadiazole has a molecular weight of 331.24 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)phenyl]-5-phenyl-1,2,4-thiadiazole is sourced from PubChem (CID 18731899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).