ethyl 3-hydroxy-3-(2-trityl-1,2,4-triazol-3-yl)propanoate

C26H25N3O3 — CID 67805230

IUPACethyl 3-hydroxy-3-(2-trityl-1,2,4-triazol-3-yl)propanoate
SMILESCCOC(=O)CC(O)c1ncnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25N3O3/c1-2-32-24(31)18-23(30)25-27-19-28-29(25)26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23,30H,2,18H2,1H3
InChIKeyWNIKPIOEBWASMN-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.10
Rot. Bonds8

About ethyl 3-hydroxy-3-(2-trityl-1,2,4-triazol-3-yl)propanoate

ethyl 3-hydroxy-3-(2-trityl-1,2,4-triazol-3-yl)propanoate (PubChem CID 67805230) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-(2-trityl-1,2,4-triazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-(2-trityl-1,2,4-triazol-3-yl)propanoate
PubChem CID67805230
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Nameethyl 3-hydroxy-3-(2-trityl-1,2,4-triazol-3-yl)propanoate
SMILESCCOC(=O)CC(O)c1ncnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25N3O3/c1-2-32-24(31)18-23(30)25-27-19-28-29(25)26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23,30H,2,18H2,1H3
InChIKeyWNIKPIOEBWASMN-UHFFFAOYSA-N
XLogP4.10
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 3-hydroxy-3-(2-trityl-1,2,4-triazol-3-yl)propanoate?
The IUPAC name of ethyl 3-hydroxy-3-(2-trityl-1,2,4-triazol-3-yl)propanoate (CID 67805230) is ethyl 3-hydroxy-3-(2-trityl-1,2,4-triazol-3-yl)propanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-(2-trityl-1,2,4-triazol-3-yl)propanoate?
The canonical SMILES for ethyl 3-hydroxy-3-(2-trityl-1,2,4-triazol-3-yl)propanoate is CCOC(=O)CC(O)c1ncnn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-hydroxy-3-(2-trityl-1,2,4-triazol-3-yl)propanoate?
The InChIKey is WNIKPIOEBWASMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-2-32-24(31)18-23(30)25-27-19-28-29(25)26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,19,23,30H,2,18H2,1H3.
What are the key properties of ethyl 3-hydroxy-3-(2-trityl-1,2,4-triazol-3-yl)propanoate?
ethyl 3-hydroxy-3-(2-trityl-1,2,4-triazol-3-yl)propanoate has a molecular weight of 427.50 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-(2-trityl-1,2,4-triazol-3-yl)propanoate is sourced from PubChem (CID 67805230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).