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

C14H14BrN3O5 — CID 169401619

IUPACethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(OC)c(OC(C)=O)cc1Br
InChIInChI=1S/C14H14BrN3O5/c1-4-22-14(20)13-12(16-18-17-13)8-5-10(21-3)11(6-9(8)15)23-7(2)19/h5-6H,4H2,1-3H3,(H,16,17,18)
InChIKeyCNSHQFXNKHDZQP-UHFFFAOYSA-N
MW384.19 g/mol
LogP2.34
Rot. Bonds5

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

ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169401619) has the molecular formula C14H14BrN3O5 and a molecular weight of 384.19 g/mol. Its IUPAC name is ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169401619
Molecular FormulaC14H14BrN3O5
Molecular Weight384.19 g/mol
Exact Mass383.01
IUPAC Nameethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(OC)c(OC(C)=O)cc1Br
InChIInChI=1S/C14H14BrN3O5/c1-4-22-14(20)13-12(16-18-17-13)8-5-10(21-3)11(6-9(8)15)23-7(2)19/h5-6H,4H2,1-3H3,(H,16,17,18)
InChIKeyCNSHQFXNKHDZQP-UHFFFAOYSA-N
XLogP2.34
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.19
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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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-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645
ethyl 5-(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400981
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
ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate (CID 169401619) is ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(OC)c(OC(C)=O)cc1Br.
What is the InChIKey of ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is CNSHQFXNKHDZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O5/c1-4-22-14(20)13-12(16-18-17-13)8-5-10(21-3)11(6-9(8)15)23-7(2)19/h5-6H,4H2,1-3H3,(H,16,17,18).
What are the key properties of ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 384.19 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).