1-tritylbenzotriazole

C25H19N3 — CID 3831542

IUPAC1-tritylbenzotriazole
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C25H19N3/c1-4-12-20(13-5-1)25(21-14-6-2-7-15-21,22-16-8-3-9-17-22)28-24-19-11-10-18-23(24)26-27-28/h1-19H
InChIKeyXIRRDOLZOMSJCJ-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.27
Rot. Bonds4

About 1-tritylbenzotriazole

1-tritylbenzotriazole (PubChem CID 3831542) has the molecular formula C25H19N3 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-tritylbenzotriazole.

Molecular Properties

Compound Name1-tritylbenzotriazole
PubChem CID3831542
Molecular FormulaC25H19N3
Molecular Weight361.45 g/mol
Exact Mass361.16
IUPAC Name1-tritylbenzotriazole
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C25H19N3/c1-4-12-20(13-5-1)25(21-14-6-2-7-15-21,22-16-8-3-9-17-22)28-24-19-11-10-18-23(24)26-27-28/h1-19H
InChIKeyXIRRDOLZOMSJCJ-UHFFFAOYSA-N
XLogP5.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-tritylbenzotriazole?
The IUPAC name of 1-tritylbenzotriazole (CID 3831542) is 1-tritylbenzotriazole.
What is the SMILES notation for 1-tritylbenzotriazole?
The canonical SMILES for 1-tritylbenzotriazole is c1ccc(C(c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of 1-tritylbenzotriazole?
The InChIKey is XIRRDOLZOMSJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3/c1-4-12-20(13-5-1)25(21-14-6-2-7-15-21,22-16-8-3-9-17-22)28-24-19-11-10-18-23(24)26-27-28/h1-19H.
What are the key properties of 1-tritylbenzotriazole?
1-tritylbenzotriazole has a molecular weight of 361.45 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tritylbenzotriazole is sourced from PubChem (CID 3831542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).