ethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate

C21H23N3O3 — CID 169401331

IUPACethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C21H23N3O3/c1-5-26-20(25)19-18(22-24-23-19)16-11-6-7-12-17(16)27-15-10-8-9-14(13-15)21(2,3)4/h6-13H,5H2,1-4H3,(H,22,23,24)
InChIKeyKMSJRSBZCNZQFV-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.74
Rot. Bonds5

About ethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169401331) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate
PubChem CID169401331
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Nameethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C21H23N3O3/c1-5-26-20(25)19-18(22-24-23-19)16-11-6-7-12-17(16)27-15-10-8-9-14(13-15)21(2,3)4/h6-13H,5H2,1-4H3,(H,22,23,24)
InChIKeyKMSJRSBZCNZQFV-UHFFFAOYSA-N
XLogP4.74
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[2-(4-fluorophenoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399795
ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401950
5-[2-(4-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxamide
CID 169404204
ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400116
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169399469
ethyl 2-[3-(trifluoromethyl)phenoxy]benzoate
CID 133061108
ethyl 5-(2-nitro-5-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401347
ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399648
ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401473
ethyl 5-[3-(difluoromethoxy)-2-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401402
ethyl 5-(4-trityloxyphenyl)-2H-triazole-4-carboxylate
CID 169400227

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate (CID 169401331) is ethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccccc1Oc1cccc(C(C)(C)C)c1.
What is the InChIKey of ethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is KMSJRSBZCNZQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-5-26-20(25)19-18(22-24-23-19)16-11-6-7-12-17(16)27-15-10-8-9-14(13-15)21(2,3)4/h6-13H,5H2,1-4H3,(H,22,23,24).
What are the key properties of ethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3-tert-butylphenoxy)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).