5-[bromo(phenyl)methyl]-1-trityltetrazole

C27H21BrN4 — CID 22407336

IUPAC5-[bromo(phenyl)methyl]-1-trityltetrazole
SMILESBrC(c1ccccc1)c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21BrN4/c28-25(21-13-5-1-6-14-21)26-29-30-31-32(26)27(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,25H
InChIKeyRQSVYWFCAMNGCW-UHFFFAOYSA-N
MW481.40 g/mol
LogP6.00
Rot. Bonds6

About 5-[bromo(phenyl)methyl]-1-trityltetrazole

5-[bromo(phenyl)methyl]-1-trityltetrazole (PubChem CID 22407336) has the molecular formula C27H21BrN4 and a molecular weight of 481.40 g/mol. Its IUPAC name is 5-[bromo(phenyl)methyl]-1-trityltetrazole.

Molecular Properties

Compound Name5-[bromo(phenyl)methyl]-1-trityltetrazole
PubChem CID22407336
Molecular FormulaC27H21BrN4
Molecular Weight481.40 g/mol
Exact Mass480.09
IUPAC Name5-[bromo(phenyl)methyl]-1-trityltetrazole
SMILESBrC(c1ccccc1)c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H21BrN4/c28-25(21-13-5-1-6-14-21)26-29-30-31-32(26)27(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,25H
InChIKeyRQSVYWFCAMNGCW-UHFFFAOYSA-N
XLogP6.00
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.40
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[bromo(phenyl)methyl]-1-trityltetrazole?
The IUPAC name of 5-[bromo(phenyl)methyl]-1-trityltetrazole (CID 22407336) is 5-[bromo(phenyl)methyl]-1-trityltetrazole.
What is the SMILES notation for 5-[bromo(phenyl)methyl]-1-trityltetrazole?
The canonical SMILES for 5-[bromo(phenyl)methyl]-1-trityltetrazole is BrC(c1ccccc1)c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[bromo(phenyl)methyl]-1-trityltetrazole?
The InChIKey is RQSVYWFCAMNGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN4/c28-25(21-13-5-1-6-14-21)26-29-30-31-32(26)27(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,25H.
What are the key properties of 5-[bromo(phenyl)methyl]-1-trityltetrazole?
5-[bromo(phenyl)methyl]-1-trityltetrazole has a molecular weight of 481.40 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo(phenyl)methyl]-1-trityltetrazole is sourced from PubChem (CID 22407336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).