5-[(3-bromo-4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)tetrazole

C10H8BrF3N4S — CID 67670912

IUPAC5-[(3-bromo-4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)tetrazole
SMILESCSc1ccc(CC2(C(F)(F)F)N=NN=N2)cc1Br
InChIInChI=1S/C10H8BrF3N4S/c1-19-8-3-2-6(4-7(8)11)5-9(10(12,13)14)15-17-18-16-9/h2-4H,5H2,1H3
InChIKeyIWGJMBWYOOLVME-UHFFFAOYSA-N
MW353.17 g/mol
LogP4.81
Rot. Bonds3

About 5-[(3-bromo-4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)tetrazole

5-[(3-bromo-4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)tetrazole (PubChem CID 67670912) has the molecular formula C10H8BrF3N4S and a molecular weight of 353.17 g/mol. Its IUPAC name is 5-[(3-bromo-4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)tetrazole.

Molecular Properties

Compound Name5-[(3-bromo-4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)tetrazole
PubChem CID67670912
Molecular FormulaC10H8BrF3N4S
Molecular Weight353.17 g/mol
Exact Mass351.96
IUPAC Name5-[(3-bromo-4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)tetrazole
SMILESCSc1ccc(CC2(C(F)(F)F)N=NN=N2)cc1Br
InChIInChI=1S/C10H8BrF3N4S/c1-19-8-3-2-6(4-7(8)11)5-9(10(12,13)14)15-17-18-16-9/h2-4H,5H2,1H3
InChIKeyIWGJMBWYOOLVME-UHFFFAOYSA-N
XLogP4.81
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)tetrazole?
The IUPAC name of 5-[(3-bromo-4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)tetrazole (CID 67670912) is 5-[(3-bromo-4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)tetrazole.
What is the SMILES notation for 5-[(3-bromo-4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)tetrazole?
The canonical SMILES for 5-[(3-bromo-4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)tetrazole is CSc1ccc(CC2(C(F)(F)F)N=NN=N2)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)tetrazole?
The InChIKey is IWGJMBWYOOLVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N4S/c1-19-8-3-2-6(4-7(8)11)5-9(10(12,13)14)15-17-18-16-9/h2-4H,5H2,1H3.
What are the key properties of 5-[(3-bromo-4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)tetrazole?
5-[(3-bromo-4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)tetrazole has a molecular weight of 353.17 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-methylsulfanylphenyl)methyl]-5-(trifluoromethyl)tetrazole is sourced from PubChem (CID 67670912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).