ethyl 1-trityltriazole-4-carboxylate

C24H21N3O2 — CID 13471706

IUPACethyl 1-trityltriazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C24H21N3O2/c1-2-29-23(28)22-18-27(26-25-22)24(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3
InChIKeyWFXVYEUXDZQOLC-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.30
Rot. Bonds6

About ethyl 1-trityltriazole-4-carboxylate

ethyl 1-trityltriazole-4-carboxylate (PubChem CID 13471706) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 1-trityltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-trityltriazole-4-carboxylate
PubChem CID13471706
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Nameethyl 1-trityltriazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C24H21N3O2/c1-2-29-23(28)22-18-27(26-25-22)24(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3
InChIKeyWFXVYEUXDZQOLC-UHFFFAOYSA-N
XLogP4.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.30
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 ethyl 1-trityltriazole-4-carboxylate?
The IUPAC name of ethyl 1-trityltriazole-4-carboxylate (CID 13471706) is ethyl 1-trityltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-trityltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-trityltriazole-4-carboxylate is CCOC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nn1.
What is the InChIKey of ethyl 1-trityltriazole-4-carboxylate?
The InChIKey is WFXVYEUXDZQOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-2-29-23(28)22-18-27(26-25-22)24(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3.
What are the key properties of ethyl 1-trityltriazole-4-carboxylate?
ethyl 1-trityltriazole-4-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-trityltriazole-4-carboxylate is sourced from PubChem (CID 13471706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).