4-trityl-2H-benzotriazole

C25H19N3 — CID 176842365

IUPAC4-trityl-2H-benzotriazole
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)c2cccc3n[nH]nc23)cc1
InChIInChI=1S/C25H19N3/c1-4-11-19(12-5-1)25(20-13-6-2-7-14-20,21-15-8-3-9-16-21)22-17-10-18-23-24(22)27-28-26-23/h1-18H,(H,26,27,28)
InChIKeyZQKOSJBCIYCHIV-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.34
Rot. Bonds4

About 4-trityl-2H-benzotriazole

4-trityl-2H-benzotriazole (PubChem CID 176842365) has the molecular formula C25H19N3 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-trityl-2H-benzotriazole.

Molecular Properties

Compound Name4-trityl-2H-benzotriazole
PubChem CID176842365
Molecular FormulaC25H19N3
Molecular Weight361.45 g/mol
Exact Mass361.16
IUPAC Name4-trityl-2H-benzotriazole
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)c2cccc3n[nH]nc23)cc1
InChIInChI=1S/C25H19N3/c1-4-11-19(12-5-1)25(20-13-6-2-7-14-20,21-15-8-3-9-16-21)22-17-10-18-23-24(22)27-28-26-23/h1-18H,(H,26,27,28)
InChIKeyZQKOSJBCIYCHIV-UHFFFAOYSA-N
XLogP5.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-trityl-2H-benzotriazole?
The IUPAC name of 4-trityl-2H-benzotriazole (CID 176842365) is 4-trityl-2H-benzotriazole.
What is the SMILES notation for 4-trityl-2H-benzotriazole?
The canonical SMILES for 4-trityl-2H-benzotriazole is c1ccc(C(c2ccccc2)(c2ccccc2)c2cccc3n[nH]nc23)cc1.
What is the InChIKey of 4-trityl-2H-benzotriazole?
The InChIKey is ZQKOSJBCIYCHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3/c1-4-11-19(12-5-1)25(20-13-6-2-7-14-20,21-15-8-3-9-16-21)22-17-10-18-23-24(22)27-28-26-23/h1-18H,(H,26,27,28).
What are the key properties of 4-trityl-2H-benzotriazole?
4-trityl-2H-benzotriazole has a molecular weight of 361.45 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-trityl-2H-benzotriazole is sourced from PubChem (CID 176842365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).