ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate

C18H15Cl2N3O3 — CID 169400398

IUPACethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H15Cl2N3O3/c1-2-25-18(24)17-16(21-23-22-17)11-4-3-5-14(8-11)26-10-12-6-7-13(19)9-15(12)20/h3-9H,2,10H2,1H3,(H,21,22,23)
InChIKeyLZZOQWGOYYFRKC-UHFFFAOYSA-N
MW392.24 g/mol
LogP4.53
Rot. Bonds6

About ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169400398) has the molecular formula C18H15Cl2N3O3 and a molecular weight of 392.24 g/mol. Its IUPAC name is ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
PubChem CID169400398
Molecular FormulaC18H15Cl2N3O3
Molecular Weight392.24 g/mol
Exact Mass391.05
IUPAC Nameethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H15Cl2N3O3/c1-2-25-18(24)17-16(21-23-22-17)11-4-3-5-14(8-11)26-10-12-6-7-13(19)9-15(12)20/h3-9H,2,10H2,1H3,(H,21,22,23)
InChIKeyLZZOQWGOYYFRKC-UHFFFAOYSA-N
XLogP4.53
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169400608
ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate
CID 155421928
ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400957
ethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400350
5-[3-[(4-chlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403109
ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169400372
ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399978
ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401641
5-[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169402462
ethyl 5-[2-[(3-fluorophenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399648
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate
CID 169400748

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate (CID 169400398) is ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cccc(OCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
The InChIKey is LZZOQWGOYYFRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O3/c1-2-25-18(24)17-16(21-23-22-17)11-4-3-5-14(8-11)26-10-12-6-7-13(19)9-15(12)20/h3-9H,2,10H2,1H3,(H,21,22,23).
What are the key properties of ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 392.24 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).