5-benzyl-2-trityltetrazole

C27H22N4 — CID 6425737

IUPAC5-benzyl-2-trityltetrazole
SMILESc1ccc(Cc2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C27H22N4/c1-5-13-22(14-6-1)21-26-28-30-31(29-26)27(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2
InChIKeyAGWALNJQBBWPIJ-UHFFFAOYSA-N
MW402.50 g/mol
LogP5.10
Rot. Bonds6

About 5-benzyl-2-trityltetrazole

5-benzyl-2-trityltetrazole (PubChem CID 6425737) has the molecular formula C27H22N4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 5-benzyl-2-trityltetrazole.

Molecular Properties

Compound Name5-benzyl-2-trityltetrazole
PubChem CID6425737
Molecular FormulaC27H22N4
Molecular Weight402.50 g/mol
Exact Mass402.18
IUPAC Name5-benzyl-2-trityltetrazole
SMILESc1ccc(Cc2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C27H22N4/c1-5-13-22(14-6-1)21-26-28-30-31(29-26)27(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2
InChIKeyAGWALNJQBBWPIJ-UHFFFAOYSA-N
XLogP5.10
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-trityltetrazole?
The IUPAC name of 5-benzyl-2-trityltetrazole (CID 6425737) is 5-benzyl-2-trityltetrazole.
What is the SMILES notation for 5-benzyl-2-trityltetrazole?
The canonical SMILES for 5-benzyl-2-trityltetrazole is c1ccc(Cc2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 5-benzyl-2-trityltetrazole?
The InChIKey is AGWALNJQBBWPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4/c1-5-13-22(14-6-1)21-26-28-30-31(29-26)27(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2.
What are the key properties of 5-benzyl-2-trityltetrazole?
5-benzyl-2-trityltetrazole has a molecular weight of 402.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-trityltetrazole is sourced from PubChem (CID 6425737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).