ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate

C18H16FN3O3 — CID 169399648

IUPACethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1COc1cccc(F)c1
InChIInChI=1S/C18H16FN3O3/c1-2-24-18(23)17-16(20-22-21-17)15-9-4-3-6-12(15)11-25-14-8-5-7-13(19)10-14/h3-10H,2,11H2,1H3,(H,20,21,22)
InChIKeyVCVYEXCGIRFBOP-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.37
Rot. Bonds6

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

ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169399648) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
PubChem CID169399648
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC Nameethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccccc1COc1cccc(F)c1
InChIInChI=1S/C18H16FN3O3/c1-2-24-18(23)17-16(20-22-21-17)15-9-4-3-6-12(15)11-25-14-8-5-7-13(19)10-14/h3-10H,2,11H2,1H3,(H,20,21,22)
InChIKeyVCVYEXCGIRFBOP-UHFFFAOYSA-N
XLogP3.37
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate (CID 169399648) is ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccccc1COc1cccc(F)c1.
What is the InChIKey of ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate?
The InChIKey is VCVYEXCGIRFBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-2-24-18(23)17-16(20-22-21-17)15-9-4-3-6-12(15)11-25-14-8-5-7-13(19)10-14/h3-10H,2,11H2,1H3,(H,20,21,22).
What are the key properties of ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 341.34 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).