5-(phenoxymethyl)-1-trityltetrazole

C27H22N4O — CID 139692686

IUPAC5-(phenoxymethyl)-1-trityltetrazole
SMILESc1ccc(OCc2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H22N4O/c1-5-13-22(14-6-1)27(23-15-7-2-8-16-23,24-17-9-3-10-18-24)31-26(28-29-30-31)21-32-25-19-11-4-12-20-25/h1-20H,21H2
InChIKeyYYRKNJMNLUGLNF-UHFFFAOYSA-N
MW418.50 g/mol
LogP5.09
Rot. Bonds7

About 5-(phenoxymethyl)-1-trityltetrazole

5-(phenoxymethyl)-1-trityltetrazole (PubChem CID 139692686) has the molecular formula C27H22N4O and a molecular weight of 418.50 g/mol. Its IUPAC name is 5-(phenoxymethyl)-1-trityltetrazole.

Molecular Properties

Compound Name5-(phenoxymethyl)-1-trityltetrazole
PubChem CID139692686
Molecular FormulaC27H22N4O
Molecular Weight418.50 g/mol
Exact Mass418.18
IUPAC Name5-(phenoxymethyl)-1-trityltetrazole
SMILESc1ccc(OCc2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H22N4O/c1-5-13-22(14-6-1)27(23-15-7-2-8-16-23,24-17-9-3-10-18-24)31-26(28-29-30-31)21-32-25-19-11-4-12-20-25/h1-20H,21H2
InChIKeyYYRKNJMNLUGLNF-UHFFFAOYSA-N
XLogP5.09
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(phenoxymethyl)-1-trityltetrazole?
The IUPAC name of 5-(phenoxymethyl)-1-trityltetrazole (CID 139692686) is 5-(phenoxymethyl)-1-trityltetrazole.
What is the SMILES notation for 5-(phenoxymethyl)-1-trityltetrazole?
The canonical SMILES for 5-(phenoxymethyl)-1-trityltetrazole is c1ccc(OCc2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-(phenoxymethyl)-1-trityltetrazole?
The InChIKey is YYRKNJMNLUGLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O/c1-5-13-22(14-6-1)27(23-15-7-2-8-16-23,24-17-9-3-10-18-24)31-26(28-29-30-31)21-32-25-19-11-4-12-20-25/h1-20H,21H2.
What are the key properties of 5-(phenoxymethyl)-1-trityltetrazole?
5-(phenoxymethyl)-1-trityltetrazole has a molecular weight of 418.50 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(phenoxymethyl)-1-trityltetrazole is sourced from PubChem (CID 139692686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).