ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate

C19H17Cl2N3O4 — CID 169399978

IUPACethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC)c(COc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C19H17Cl2N3O4/c1-3-27-19(25)17-16(22-24-23-17)11-7-8-15(26-2)12(9-11)10-28-18-13(20)5-4-6-14(18)21/h4-9H,3,10H2,1-2H3,(H,22,23,24)
InChIKeyIVOPWVWWPDLGFZ-UHFFFAOYSA-N
MW422.27 g/mol
LogP4.54
Rot. Bonds7

About ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate (PubChem CID 169399978) has the molecular formula C19H17Cl2N3O4 and a molecular weight of 422.27 g/mol. Its IUPAC name is ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
PubChem CID169399978
Molecular FormulaC19H17Cl2N3O4
Molecular Weight422.27 g/mol
Exact Mass421.06
IUPAC Nameethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC)c(COc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C19H17Cl2N3O4/c1-3-27-19(25)17-16(22-24-23-17)11-7-8-15(26-2)12(9-11)10-28-18-13(20)5-4-6-14(18)21/h4-9H,3,10H2,1-2H3,(H,22,23,24)
InChIKeyIVOPWVWWPDLGFZ-UHFFFAOYSA-N
XLogP4.54
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399844
ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400372
ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399837
ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399842
ethyl 5-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169400019
ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401123
5-[3-[(4-chloro-2-methylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402986
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727
ethyl 5-(4-chloroquinolin-6-yl)-2H-triazole-4-carboxylate
CID 169401852
ethyl 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxylate
CID 169400053
5-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-2H-triazole-4-carboxamide
CID 169402819
ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400398

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate (CID 169399978) is ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OC)c(COc2c(Cl)cccc2Cl)c1.
What is the InChIKey of ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate?
The InChIKey is IVOPWVWWPDLGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O4/c1-3-27-19(25)17-16(22-24-23-17)11-7-8-15(26-2)12(9-11)10-28-18-13(20)5-4-6-14(18)21/h4-9H,3,10H2,1-2H3,(H,22,23,24).
What are the key properties of ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate has a molecular weight of 422.27 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).