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

C19H18BrN3O4 — CID 169400705

IUPACethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(OC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C19H18BrN3O4/c1-3-26-19(24)17-16(21-23-22-17)14-5-4-6-15(25-2)18(14)27-11-12-7-9-13(20)10-8-12/h4-10H,3,11H2,1-2H3,(H,21,22,23)
InChIKeySNSJTBMSHLIERA-UHFFFAOYSA-N
MW432.27 g/mol
LogP4.00
Rot. Bonds7

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

ethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate (PubChem CID 169400705) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is ethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate
PubChem CID169400705
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Nameethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(OC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C19H18BrN3O4/c1-3-26-19(24)17-16(21-23-22-17)14-5-4-6-15(25-2)18(14)27-11-12-7-9-13(20)10-8-12/h4-10H,3,11H2,1-2H3,(H,21,22,23)
InChIKeySNSJTBMSHLIERA-UHFFFAOYSA-N
XLogP4.00
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169399469
5-[2-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403701
2-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-6-methoxyphenoxy]propanoic acid
CID 169400503
ethyl 5-[3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400669
ethyl 5-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2H-triazole-4-carboxylate
CID 169400742
ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401473
5-[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403698
2-[(4-bromophenyl)methoxy]-1,3-dimethoxybenzene
CID 6457254
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
5-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403329
ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400116
ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400360

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate (CID 169400705) is ethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cccc(OC)c1OCc1ccc(Br)cc1.
What is the InChIKey of ethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate?
The InChIKey is SNSJTBMSHLIERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c1-3-26-19(24)17-16(21-23-22-17)14-5-4-6-15(25-2)18(14)27-11-12-7-9-13(20)10-8-12/h4-10H,3,11H2,1-2H3,(H,21,22,23).
What are the key properties of ethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate?
ethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate has a molecular weight of 432.27 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).