5-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-1-phenyltetrazole

C16H15BrN4O2S — CID 7762332

IUPAC5-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-1-phenyltetrazole
SMILESCOc1cc(CSc2nnnn2-c2ccccc2)c(OC)cc1Br
InChIInChI=1S/C16H15BrN4O2S/c1-22-14-9-13(17)15(23-2)8-11(14)10-24-16-18-19-20-21(16)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3
InChIKeyVNPXKILCOXEBGQ-UHFFFAOYSA-N
MW407.29 g/mol
LogP3.73
Rot. Bonds6

About 5-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-1-phenyltetrazole

5-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-1-phenyltetrazole (PubChem CID 7762332) has the molecular formula C16H15BrN4O2S and a molecular weight of 407.29 g/mol. Its IUPAC name is 5-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-1-phenyltetrazole
PubChem CID7762332
Molecular FormulaC16H15BrN4O2S
Molecular Weight407.29 g/mol
Exact Mass406.01
IUPAC Name5-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-1-phenyltetrazole
SMILESCOc1cc(CSc2nnnn2-c2ccccc2)c(OC)cc1Br
InChIInChI=1S/C16H15BrN4O2S/c1-22-14-9-13(17)15(23-2)8-11(14)10-24-16-18-19-20-21(16)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3
InChIKeyVNPXKILCOXEBGQ-UHFFFAOYSA-N
XLogP3.73
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-1-phenyltetrazole?
The IUPAC name of 5-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-1-phenyltetrazole (CID 7762332) is 5-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-1-phenyltetrazole?
The canonical SMILES for 5-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-1-phenyltetrazole is COc1cc(CSc2nnnn2-c2ccccc2)c(OC)cc1Br.
What is the InChIKey of 5-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-1-phenyltetrazole?
The InChIKey is VNPXKILCOXEBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O2S/c1-22-14-9-13(17)15(23-2)8-11(14)10-24-16-18-19-20-21(16)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3.
What are the key properties of 5-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-1-phenyltetrazole?
5-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-1-phenyltetrazole has a molecular weight of 407.29 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-1-phenyltetrazole is sourced from PubChem (CID 7762332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).