ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate

C19H18ClN3O4 — CID 169400372

IUPACethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC)c(OCc2ccccc2Cl)c1
InChIInChI=1S/C19H18ClN3O4/c1-3-26-19(24)18-17(21-23-22-18)12-8-9-15(25-2)16(10-12)27-11-13-6-4-5-7-14(13)20/h4-10H,3,11H2,1-2H3,(H,21,22,23)
InChIKeyLHQDYXHQYPFTIT-UHFFFAOYSA-N
MW387.82 g/mol
LogP3.89
Rot. Bonds7

About ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate (PubChem CID 169400372) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate
PubChem CID169400372
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Nameethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(OC)c(OCc2ccccc2Cl)c1
InChIInChI=1S/C19H18ClN3O4/c1-3-26-19(24)18-17(21-23-22-18)12-8-9-15(25-2)16(10-12)27-11-13-6-4-5-7-14(13)20/h4-10H,3,11H2,1-2H3,(H,21,22,23)
InChIKeyLHQDYXHQYPFTIT-UHFFFAOYSA-N
XLogP3.89
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401123
ethyl 5-[3-[(2,6-dichlorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399978
ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399844
ethyl 5-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399837
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727
ethyl 5-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400090
5-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403158
ethyl 5-(4-methyl-3-phenylmethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399374
5-(4-methoxy-3-phenylmethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402081
ethyl 5-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]-2H-triazole-4-carboxylate
CID 169399842
2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid
CID 169401589
5-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]-2H-triazole-4-carboxamide
CID 169402819

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate (CID 169400372) is ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(OC)c(OCc2ccccc2Cl)c1.
What is the InChIKey of ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate?
The InChIKey is LHQDYXHQYPFTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-3-26-19(24)18-17(21-23-22-18)12-8-9-15(25-2)16(10-12)27-11-13-6-4-5-7-14(13)20/h4-10H,3,11H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate has a molecular weight of 387.82 g/mol, XLogP of 3.89, 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-chlorophenyl)methoxy]-4-methoxyphenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).