methyl 2-[5-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazol-1-yl]acetate

C30H30N4O3 — CID 23138651

IUPACmethyl 2-[5-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazol-1-yl]acetate
SMILESCOC(=O)Cn1ncnc1/C=C1\CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC1O
InChIInChI=1S/C30H30N4O3/c1-37-29(36)21-34-28(31-22-32-34)19-23-20-33(18-17-27(23)35)30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16,19,22,27,35H,17-18,20-21H2,1H3/b23-19+
InChIKeyHRPGOHMBRJXHJT-FCDQGJHFSA-N
MW494.60 g/mol
LogP3.89
Rot. Bonds7

About methyl 2-[5-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazol-1-yl]acetate

methyl 2-[5-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazol-1-yl]acetate (PubChem CID 23138651) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is methyl 2-[5-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazol-1-yl]acetate
PubChem CID23138651
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Namemethyl 2-[5-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazol-1-yl]acetate
SMILESCOC(=O)Cn1ncnc1/C=C1\CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC1O
InChIInChI=1S/C30H30N4O3/c1-37-29(36)21-34-28(31-22-32-34)19-23-20-33(18-17-27(23)35)30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16,19,22,27,35H,17-18,20-21H2,1H3/b23-19+
InChIKeyHRPGOHMBRJXHJT-FCDQGJHFSA-N
XLogP3.89
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[5-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazol-1-yl]acetate?
The IUPAC name of methyl 2-[5-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazol-1-yl]acetate (CID 23138651) is methyl 2-[5-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazol-1-yl]acetate is COC(=O)Cn1ncnc1/C=C1\CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC1O.
What is the InChIKey of methyl 2-[5-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazol-1-yl]acetate?
The InChIKey is HRPGOHMBRJXHJT-FCDQGJHFSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-37-29(36)21-34-28(31-22-32-34)19-23-20-33(18-17-27(23)35)30(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-16,19,22,27,35H,17-18,20-21H2,1H3/b23-19+.
What are the key properties of methyl 2-[5-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazol-1-yl]acetate?
methyl 2-[5-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazol-1-yl]acetate has a molecular weight of 494.60 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 23138651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).