tert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate

C32H34N4O3 — CID 23139089

IUPACtert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)n1
InChIInChI=1S/C32H34N4O3/c1-31(2,3)39-30(38)36-23-33-29(34-36)21-24-22-35(20-19-28(24)37)32(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,21,23,28,37H,19-20,22H2,1-3H3/b24-21+
InChIKeyHXUCPGPJTNZBJT-DARPEHSRSA-N
MW522.65 g/mol
LogP5.50
Rot. Bonds5

About tert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate

tert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate (PubChem CID 23139089) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate
PubChem CID23139089
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Nametert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)n1
InChIInChI=1S/C32H34N4O3/c1-31(2,3)39-30(38)36-23-33-29(34-36)21-24-22-35(20-19-28(24)37)32(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,21,23,28,37H,19-20,22H2,1-3H3/b24-21+
InChIKeyHXUCPGPJTNZBJT-DARPEHSRSA-N
XLogP5.50
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 tert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate (CID 23139089) is tert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O)n1.
What is the InChIKey of tert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate?
The InChIKey is HXUCPGPJTNZBJT-DARPEHSRSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-31(2,3)39-30(38)36-23-33-29(34-36)21-24-22-35(20-19-28(24)37)32(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,21,23,28,37H,19-20,22H2,1-3H3/b24-21+.
What are the key properties of tert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate?
tert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 23139089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).