5-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole

C16H14BrFN4OS — CID 60593562

IUPAC5-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole
SMILESCOc1ccc(C)cc1-n1nnnc1SCc1cc(Br)ccc1F
InChIInChI=1S/C16H14BrFN4OS/c1-10-3-6-15(23-2)14(7-10)22-16(19-20-21-22)24-9-11-8-12(17)4-5-13(11)18/h3-8H,9H2,1-2H3
InChIKeyWQKRICCJXHBPRK-UHFFFAOYSA-N
MW409.28 g/mol
LogP4.17
Rot. Bonds5

About 5-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole

5-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole (PubChem CID 60593562) has the molecular formula C16H14BrFN4OS and a molecular weight of 409.28 g/mol. Its IUPAC name is 5-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole.

Molecular Properties

Compound Name5-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole
PubChem CID60593562
Molecular FormulaC16H14BrFN4OS
Molecular Weight409.28 g/mol
Exact Mass408.01
IUPAC Name5-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole
SMILESCOc1ccc(C)cc1-n1nnnc1SCc1cc(Br)ccc1F
InChIInChI=1S/C16H14BrFN4OS/c1-10-3-6-15(23-2)14(7-10)22-16(19-20-21-22)24-9-11-8-12(17)4-5-13(11)18/h3-8H,9H2,1-2H3
InChIKeyWQKRICCJXHBPRK-UHFFFAOYSA-N
XLogP4.17
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole?
The IUPAC name of 5-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole (CID 60593562) is 5-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole.
What is the SMILES notation for 5-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole?
The canonical SMILES for 5-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole is COc1ccc(C)cc1-n1nnnc1SCc1cc(Br)ccc1F.
What is the InChIKey of 5-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole?
The InChIKey is WQKRICCJXHBPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4OS/c1-10-3-6-15(23-2)14(7-10)22-16(19-20-21-22)24-9-11-8-12(17)4-5-13(11)18/h3-8H,9H2,1-2H3.
What are the key properties of 5-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole?
5-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole has a molecular weight of 409.28 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2-fluorophenyl)methylsulfanyl]-1-(2-methoxy-5-methylphenyl)tetrazole is sourced from PubChem (CID 60593562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).