ethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate

C15H16BrN3O4 — CID 169401037

IUPACethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate
SMILESC=CCOc1cc(Br)c(-c2n[nH]nc2C(=O)OCC)cc1OC
InChIInChI=1S/C15H16BrN3O4/c1-4-6-23-12-8-10(16)9(7-11(12)21-3)13-14(18-19-17-13)15(20)22-5-2/h4,7-8H,1,5-6H2,2-3H3,(H,17,18,19)
InChIKeyJLENCAHACFLCJX-UHFFFAOYSA-N
MW382.21 g/mol
LogP2.98
Rot. Bonds7

About ethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169401037) has the molecular formula C15H16BrN3O4 and a molecular weight of 382.21 g/mol. Its IUPAC name is ethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169401037
Molecular FormulaC15H16BrN3O4
Molecular Weight382.21 g/mol
Exact Mass381.03
IUPAC Nameethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate
SMILESC=CCOc1cc(Br)c(-c2n[nH]nc2C(=O)OCC)cc1OC
InChIInChI=1S/C15H16BrN3O4/c1-4-6-23-12-8-10(16)9(7-11(12)21-3)13-14(18-19-17-13)15(20)22-5-2/h4,7-8H,1,5-6H2,2-3H3,(H,17,18,19)
InChIKeyJLENCAHACFLCJX-UHFFFAOYSA-N
XLogP2.98
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645
ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401619
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-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
ethyl 5-(2,3-dibromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169401059
ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400537
ethyl 5-[2-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401123
[3-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-methoxyphenyl]boronic acid
CID 169399234
ethyl 5-(2-ethoxy-3-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169399469
ethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399760

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate (CID 169401037) is ethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate is C=CCOc1cc(Br)c(-c2n[nH]nc2C(=O)OCC)cc1OC.
What is the InChIKey of ethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is JLENCAHACFLCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4/c1-4-6-23-12-8-10(16)9(7-11(12)21-3)13-14(18-19-17-13)15(20)22-5-2/h4,7-8H,1,5-6H2,2-3H3,(H,17,18,19).
What are the key properties of ethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 382.21 g/mol, XLogP of 2.98, 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-5-methoxy-4-prop-2-enoxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).