ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate

C30H25N3O3 — CID 169400227

IUPACethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H25N3O3/c1-2-35-29(34)28-27(31-33-32-28)22-18-20-26(21-19-22)36-30(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-21H,2H2,1H3,(H,31,32,33)
InChIKeyAFQQTOBRHLHDGG-UHFFFAOYSA-N
MW475.55 g/mol
LogP6.02
Rot. Bonds8

About ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169400227) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169400227
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Nameethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H25N3O3/c1-2-35-29(34)28-27(31-33-32-28)22-18-20-26(21-19-22)36-30(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-21H,2H2,1H3,(H,31,32,33)
InChIKeyAFQQTOBRHLHDGG-UHFFFAOYSA-N
XLogP6.02
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]-2-phenylacetic acid
CID 169401590
ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400606
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523
3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid
CID 169400571
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
ethyl 5-[4-(cyclopropanecarbonyloxy)phenyl]-2H-triazole-4-carboxylate
CID 169400764
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
ethyl 5-[4-[(3-methylphenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400384
ethyl 5-[4-[(2-cyanophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169399687
ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399671

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate (CID 169400227) is ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is AFQQTOBRHLHDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3/c1-2-35-29(34)28-27(31-33-32-28)22-18-20-26(21-19-22)36-30(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-21H,2H2,1H3,(H,31,32,33).
What are the key properties of ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).