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

C32H32N4O3 — CID 23138471

IUPACtert-butyl 3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)n1
InChIInChI=1S/C32H32N4O3/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/h4-18,21,23H,19-20,22H2,1-3H3/b24-21+
InChIKeyBIYIYPWKHUVCRI-DARPEHSRSA-N
MW520.63 g/mol
LogP5.71
Rot. Bonds5

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

tert-butyl 3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate (PubChem CID 23138471) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl 3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate
PubChem CID23138471
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Nametert-butyl 3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)n1
InChIInChI=1S/C32H32N4O3/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/h4-18,21,23H,19-20,22H2,1-3H3/b24-21+
InChIKeyBIYIYPWKHUVCRI-DARPEHSRSA-N
XLogP5.71
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate
CID 23139089
tert-butyl 3-[(3E)-3-(4-oxo-1-tritylpiperidin-3-ylidene)propyl]pyrazole-1-carboxylate
CID 69024699
(3Z)-3-[(1-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 68764549
ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate
CID 23139032
(3Z)-3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 68766099
3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 68766101
3-(pyrazin-2-ylmethylidene)-1-tritylpiperidin-4-one
CID 68766150
(3E)-3-[(2-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 23138973
methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate
CID 68765890
(3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one
CID 23138869
(3E)-3-(quinolin-3-ylmethylidene)-1-tritylpiperidin-4-one
CID 68764832
ethyl 3-[3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate
CID 23138985

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate (CID 23138471) is tert-butyl 3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-(4-oxo-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)CCC2=O)n1.
What is the InChIKey of tert-butyl 3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate?
The InChIKey is BIYIYPWKHUVCRI-DARPEHSRSA-N. The full InChI is InChI=1S/C32H32N4O3/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/h4-18,21,23H,19-20,22H2,1-3H3/b24-21+.
What are the key properties of tert-butyl 3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate?
tert-butyl 3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate is sourced from PubChem (CID 23138471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).