4-[[5-(4-bromophenyl)tetrazol-1-yl]methyl]-2,6-dimethylphenol

C16H15BrN4O — CID 3025580

IUPAC4-[[5-(4-bromophenyl)tetrazol-1-yl]methyl]-2,6-dimethylphenol
SMILESCc1cc(Cn2nnnc2-c2ccc(Br)cc2)cc(C)c1O
InChIInChI=1S/C16H15BrN4O/c1-10-7-12(8-11(2)15(10)22)9-21-16(18-19-20-21)13-3-5-14(17)6-4-13/h3-8,22H,9H2,1-2H3
InChIKeyXIWVPSOJHXCXDB-UHFFFAOYSA-N
MW359.23 g/mol
LogP3.47
Rot. Bonds3

About 4-[[5-(4-bromophenyl)tetrazol-1-yl]methyl]-2,6-dimethylphenol

4-[[5-(4-bromophenyl)tetrazol-1-yl]methyl]-2,6-dimethylphenol (PubChem CID 3025580) has the molecular formula C16H15BrN4O and a molecular weight of 359.23 g/mol. Its IUPAC name is 4-[[5-(4-bromophenyl)tetrazol-1-yl]methyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[[5-(4-bromophenyl)tetrazol-1-yl]methyl]-2,6-dimethylphenol
PubChem CID3025580
Molecular FormulaC16H15BrN4O
Molecular Weight359.23 g/mol
Exact Mass358.04
IUPAC Name4-[[5-(4-bromophenyl)tetrazol-1-yl]methyl]-2,6-dimethylphenol
SMILESCc1cc(Cn2nnnc2-c2ccc(Br)cc2)cc(C)c1O
InChIInChI=1S/C16H15BrN4O/c1-10-7-12(8-11(2)15(10)22)9-21-16(18-19-20-21)13-3-5-14(17)6-4-13/h3-8,22H,9H2,1-2H3
InChIKeyXIWVPSOJHXCXDB-UHFFFAOYSA-N
XLogP3.47
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-bromophenyl)tetrazol-1-yl]methyl]-2,6-dimethylphenol?
The IUPAC name of 4-[[5-(4-bromophenyl)tetrazol-1-yl]methyl]-2,6-dimethylphenol (CID 3025580) is 4-[[5-(4-bromophenyl)tetrazol-1-yl]methyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[[5-(4-bromophenyl)tetrazol-1-yl]methyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[[5-(4-bromophenyl)tetrazol-1-yl]methyl]-2,6-dimethylphenol is Cc1cc(Cn2nnnc2-c2ccc(Br)cc2)cc(C)c1O.
What is the InChIKey of 4-[[5-(4-bromophenyl)tetrazol-1-yl]methyl]-2,6-dimethylphenol?
The InChIKey is XIWVPSOJHXCXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O/c1-10-7-12(8-11(2)15(10)22)9-21-16(18-19-20-21)13-3-5-14(17)6-4-13/h3-8,22H,9H2,1-2H3.
What are the key properties of 4-[[5-(4-bromophenyl)tetrazol-1-yl]methyl]-2,6-dimethylphenol?
4-[[5-(4-bromophenyl)tetrazol-1-yl]methyl]-2,6-dimethylphenol has a molecular weight of 359.23 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-bromophenyl)tetrazol-1-yl]methyl]-2,6-dimethylphenol is sourced from PubChem (CID 3025580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).