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

C18H14Cl2FN3O3 — CID 169400350

IUPACethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Cl)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C18H14Cl2FN3O3/c1-2-26-18(25)17-16(22-24-23-17)13-7-11(19)4-6-15(13)27-9-10-3-5-12(21)8-14(10)20/h3-8H,2,9H2,1H3,(H,22,23,24)
InChIKeyJEQOBEXVQZEYJN-UHFFFAOYSA-N
MW410.23 g/mol
LogP4.67
Rot. Bonds6

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

ethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169400350) has the molecular formula C18H14Cl2FN3O3 and a molecular weight of 410.23 g/mol. Its IUPAC name is ethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
PubChem CID169400350
Molecular FormulaC18H14Cl2FN3O3
Molecular Weight410.23 g/mol
Exact Mass409.04
IUPAC Nameethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Cl)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C18H14Cl2FN3O3/c1-2-26-18(25)17-16(22-24-23-17)13-7-11(19)4-6-15(13)27-9-10-3-5-12(21)8-14(10)20/h3-8H,2,9H2,1H3,(H,22,23,24)
InChIKeyJEQOBEXVQZEYJN-UHFFFAOYSA-N
XLogP4.67
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400714
5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403345
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399844
ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400398
ethyl 2-[2-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetate
CID 59786363
ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401123
5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]benzoyl chloride
CID 46779766
ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399648
[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide
CID 169401874
ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401950
ethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate
CID 169399756

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate (CID 169400350) is ethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(Cl)ccc1OCc1ccc(F)cc1Cl.
What is the InChIKey of ethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
The InChIKey is JEQOBEXVQZEYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN3O3/c1-2-26-18(25)17-16(22-24-23-17)13-7-11(19)4-6-15(13)27-9-10-3-5-12(21)8-14(10)20/h3-8H,2,9H2,1H3,(H,22,23,24).
What are the key properties of ethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 410.23 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).