ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate

C15H18BrN3O4 — CID 169400645

IUPACethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(OCC)c(OCC)cc1Br
InChIInChI=1S/C15H18BrN3O4/c1-4-21-11-7-9(10(16)8-12(11)22-5-2)13-14(18-19-17-13)15(20)23-6-3/h7-8H,4-6H2,1-3H3,(H,17,18,19)
InChIKeyYDAPPSYFUJWTRD-UHFFFAOYSA-N
MW384.23 g/mol
LogP3.21
Rot. Bonds7

About ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169400645) has the molecular formula C15H18BrN3O4 and a molecular weight of 384.23 g/mol. Its IUPAC name is ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169400645
Molecular FormulaC15H18BrN3O4
Molecular Weight384.23 g/mol
Exact Mass383.05
IUPAC Nameethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(OCC)c(OCC)cc1Br
InChIInChI=1S/C15H18BrN3O4/c1-4-21-11-7-9(10(16)8-12(11)22-5-2)13-14(18-19-17-13)15(20)23-6-3/h7-8H,4-6H2,1-3H3,(H,17,18,19)
InChIKeyYDAPPSYFUJWTRD-UHFFFAOYSA-N
XLogP3.21
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate
CID 169401037
ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169401059
ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401619
2-[5-chloro-2-ethoxy-4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169401166
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
ethyl 5-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400981
ethyl 5-[2-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401047
ethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401045
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207
ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169398985
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate (CID 169400645) is ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(OCC)c(OCC)cc1Br.
What is the InChIKey of ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is YDAPPSYFUJWTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O4/c1-4-21-11-7-9(10(16)8-12(11)22-5-2)13-14(18-19-17-13)15(20)23-6-3/h7-8H,4-6H2,1-3H3,(H,17,18,19).
What are the key properties of ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 384.23 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).