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

C18H14BrClFN3O3 — CID 169400714

IUPACethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Br)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C18H14BrClFN3O3/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)
InChIKeyZRZTYPAPIVNTHP-UHFFFAOYSA-N
MW454.68 g/mol
LogP4.78
Rot. Bonds6

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

ethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169400714) has the molecular formula C18H14BrClFN3O3 and a molecular weight of 454.68 g/mol. Its IUPAC name is ethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
PubChem CID169400714
Molecular FormulaC18H14BrClFN3O3
Molecular Weight454.68 g/mol
Exact Mass452.99
IUPAC Nameethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Br)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C18H14BrClFN3O3/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)
InChIKeyZRZTYPAPIVNTHP-UHFFFAOYSA-N
XLogP4.78
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.68
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400350
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-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400360
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401104
ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401123
[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide
CID 169401874
ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399648
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanol
CID 28825760

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate (CID 169400714) is ethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(Br)ccc1OCc1ccc(F)cc1Cl.
What is the InChIKey of ethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
The InChIKey is ZRZTYPAPIVNTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClFN3O3/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-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 454.68 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).