ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate

C20H20FN3O4 — CID 169400090

IUPACethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OCc2ccccc2F)c(OCC)c1
InChIInChI=1S/C20H20FN3O4/c1-3-26-17-11-13(18-19(23-24-22-18)20(25)27-4-2)9-10-16(17)28-12-14-7-5-6-8-15(14)21/h5-11H,3-4,12H2,1-2H3,(H,22,23,24)
InChIKeyMEIXFWQHUQRWNP-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.77
Rot. Bonds8

About ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169400090) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
PubChem CID169400090
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Nameethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OCc2ccccc2F)c(OCC)c1
InChIInChI=1S/C20H20FN3O4/c1-3-26-17-11-13(18-19(23-24-22-18)20(25)27-4-2)9-10-16(17)28-12-14-7-5-6-8-15(14)21/h5-11H,3-4,12H2,1-2H3,(H,22,23,24)
InChIKeyMEIXFWQHUQRWNP-UHFFFAOYSA-N
XLogP3.77
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403158
ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400372
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819
ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399810
ethyl 5-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2H-triazole-4-carboxylate
CID 169400742
ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400780
ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399374
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-[3-ethoxy-4-(4-methylbenzoyl)oxyphenyl]-2H-triazole-4-carboxylate
CID 169400777
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399837
ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399844

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate (CID 169400090) is ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OCc2ccccc2F)c(OCC)c1.
What is the InChIKey of ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
The InChIKey is MEIXFWQHUQRWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-3-26-17-11-13(18-19(23-24-22-18)20(25)27-4-2)9-10-16(17)28-12-14-7-5-6-8-15(14)21/h5-11H,3-4,12H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 385.40 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).