ethyl 5-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate

C17H20BrN3O4 — CID 169400981

IUPACethyl 5-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(OC)c(OC2CCCC2)cc1Br
InChIInChI=1S/C17H20BrN3O4/c1-3-24-17(22)16-15(19-21-20-16)11-8-13(23-2)14(9-12(11)18)25-10-6-4-5-7-10/h8-10H,3-7H2,1-2H3,(H,19,20,21)
InChIKeyTZBCZFPLWQWMFQ-UHFFFAOYSA-N
MW410.27 g/mol
LogP3.74
Rot. Bonds6

About ethyl 5-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169400981) has the molecular formula C17H20BrN3O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is ethyl 5-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169400981
Molecular FormulaC17H20BrN3O4
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Nameethyl 5-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(OC)c(OC2CCCC2)cc1Br
InChIInChI=1S/C17H20BrN3O4/c1-3-24-17(22)16-15(19-21-20-16)11-8-13(23-2)14(9-12(11)18)25-10-6-4-5-7-10/h8-10H,3-7H2,1-2H3,(H,19,20,21)
InChIKeyTZBCZFPLWQWMFQ-UHFFFAOYSA-N
XLogP3.74
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401619
ethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate
CID 169401037
ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645
ethyl 5-(4-cyclobutyloxy-2-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169401386
ethyl 5-[4-[2-(benzylamino)-2-oxoethoxy]-2-bromo-5-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401045
ethyl 5-[2-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401047
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400537
[3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid
CID 169399234
ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169401059
ethyl 5-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169400485
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate (CID 169400981) is ethyl 5-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(OC)c(OC2CCCC2)cc1Br.
What is the InChIKey of ethyl 5-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is TZBCZFPLWQWMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O4/c1-3-24-17(22)16-15(19-21-20-16)11-8-13(23-2)14(9-12(11)18)25-10-6-4-5-7-10/h8-10H,3-7H2,1-2H3,(H,19,20,21).
What are the key properties of ethyl 5-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 410.27 g/mol, XLogP of 3.74, 6 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-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).