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

C19H17ClFN3O4 — CID 169399844

IUPACethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC)c(COc2ccc(F)cc2Cl)c1
InChIInChI=1S/C19H17ClFN3O4/c1-3-27-19(25)18-17(22-24-23-18)11-4-6-15(26-2)12(8-11)10-28-16-7-5-13(21)9-14(16)20/h4-9H,3,10H2,1-2H3,(H,22,23,24)
InChIKeyQWZAYAJOOMXNIB-UHFFFAOYSA-N
MW405.81 g/mol
LogP4.03
Rot. Bonds7

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

ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate (PubChem CID 169399844) has the molecular formula C19H17ClFN3O4 and a molecular weight of 405.81 g/mol. Its IUPAC name is ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
PubChem CID169399844
Molecular FormulaC19H17ClFN3O4
Molecular Weight405.81 g/mol
Exact Mass405.09
IUPAC Nameethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC)c(COc2ccc(F)cc2Cl)c1
InChIInChI=1S/C19H17ClFN3O4/c1-3-27-19(25)18-17(22-24-23-18)11-4-6-15(26-2)12(8-11)10-28-16-7-5-13(21)9-14(16)20/h4-9H,3,10H2,1-2H3,(H,22,23,24)
InChIKeyQWZAYAJOOMXNIB-UHFFFAOYSA-N
XLogP4.03
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.81
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-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
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-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399842
ethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400350
ethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400714
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
5-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402986
5-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-2H-triazole-4-carboxamide
CID 169402819
ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169400019
5-[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402827
ethyl 5-(3-chloro-4-pentoxyphenyl)-2H-triazole-4-carboxylate
CID 169399485

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate (CID 169399844) is ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OC)c(COc2ccc(F)cc2Cl)c1.
What is the InChIKey of ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate?
The InChIKey is QWZAYAJOOMXNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O4/c1-3-27-19(25)18-17(22-24-23-18)11-4-6-15(26-2)12(8-11)10-28-16-7-5-13(21)9-14(16)20/h4-9H,3,10H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate has a molecular weight of 405.81 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).