ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate

C22H25N3O4 — CID 169399842

IUPACethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC)c(COc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C22H25N3O4/c1-5-28-22(26)21-20(23-25-24-21)16-8-11-19(27-4)17(12-16)13-29-18-9-6-15(7-10-18)14(2)3/h6-12,14H,5,13H2,1-4H3,(H,23,24,25)
InChIKeyXGSALIUSVVUXSG-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.36
Rot. Bonds8

About ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate

ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169399842) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
PubChem CID169399842
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nameethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC)c(COc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C22H25N3O4/c1-5-28-22(26)21-20(23-25-24-21)16-8-11-19(27-4)17(12-16)13-29-18-9-6-15(7-10-18)14(2)3/h6-12,14H,5,13H2,1-4H3,(H,23,24,25)
InChIKeyXGSALIUSVVUXSG-UHFFFAOYSA-N
XLogP4.36
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399978
5-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402827
ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169400019
ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399844
ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399837
ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400372
ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
ethyl 5-(4-hexoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400179
5-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402986
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727
5-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-2H-triazole-4-carboxamide
CID 169402819

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate (CID 169399842) is ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OC)c(COc2ccc(C(C)C)cc2)c1.
What is the InChIKey of ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate?
The InChIKey is XGSALIUSVVUXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-5-28-22(26)21-20(23-25-24-21)16-8-11-19(27-4)17(12-16)13-29-18-9-6-15(7-10-18)14(2)3/h6-12,14H,5,13H2,1-4H3,(H,23,24,25).
What are the key properties of ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).