5-(4-bromophenyl)-2-[(4-methylsulfanylphenyl)methyl]tetrazole

C15H13BrN4S — CID 7490503

IUPAC5-(4-bromophenyl)-2-[(4-methylsulfanylphenyl)methyl]tetrazole
SMILESCSc1ccc(Cn2nnc(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C15H13BrN4S/c1-21-14-8-2-11(3-9-14)10-20-18-15(17-19-20)12-4-6-13(16)7-5-12/h2-9H,10H2,1H3
InChIKeyWXMINSOXZIGTBB-UHFFFAOYSA-N
MW361.27 g/mol
LogP3.87
Rot. Bonds4

About 5-(4-bromophenyl)-2-[(4-methylsulfanylphenyl)methyl]tetrazole

5-(4-bromophenyl)-2-[(4-methylsulfanylphenyl)methyl]tetrazole (PubChem CID 7490503) has the molecular formula C15H13BrN4S and a molecular weight of 361.27 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-[(4-methylsulfanylphenyl)methyl]tetrazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-[(4-methylsulfanylphenyl)methyl]tetrazole
PubChem CID7490503
Molecular FormulaC15H13BrN4S
Molecular Weight361.27 g/mol
Exact Mass360.00
IUPAC Name5-(4-bromophenyl)-2-[(4-methylsulfanylphenyl)methyl]tetrazole
SMILESCSc1ccc(Cn2nnc(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C15H13BrN4S/c1-21-14-8-2-11(3-9-14)10-20-18-15(17-19-20)12-4-6-13(16)7-5-12/h2-9H,10H2,1H3
InChIKeyWXMINSOXZIGTBB-UHFFFAOYSA-N
XLogP3.87
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-[(4-methylsulfanylphenyl)methyl]tetrazole?
The IUPAC name of 5-(4-bromophenyl)-2-[(4-methylsulfanylphenyl)methyl]tetrazole (CID 7490503) is 5-(4-bromophenyl)-2-[(4-methylsulfanylphenyl)methyl]tetrazole.
What is the SMILES notation for 5-(4-bromophenyl)-2-[(4-methylsulfanylphenyl)methyl]tetrazole?
The canonical SMILES for 5-(4-bromophenyl)-2-[(4-methylsulfanylphenyl)methyl]tetrazole is CSc1ccc(Cn2nnc(-c3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-2-[(4-methylsulfanylphenyl)methyl]tetrazole?
The InChIKey is WXMINSOXZIGTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4S/c1-21-14-8-2-11(3-9-14)10-20-18-15(17-19-20)12-4-6-13(16)7-5-12/h2-9H,10H2,1H3.
What are the key properties of 5-(4-bromophenyl)-2-[(4-methylsulfanylphenyl)methyl]tetrazole?
5-(4-bromophenyl)-2-[(4-methylsulfanylphenyl)methyl]tetrazole has a molecular weight of 361.27 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-[(4-methylsulfanylphenyl)methyl]tetrazole is sourced from PubChem (CID 7490503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).