ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate

C15H18BrN3O4 — CID 169400319

IUPACethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Br)c(OC(C)C)c(OC)c1
InChIInChI=1S/C15H18BrN3O4/c1-5-22-15(20)13-12(17-19-18-13)9-6-10(16)14(23-8(2)3)11(7-9)21-4/h6-8H,5H2,1-4H3,(H,17,18,19)
InChIKeyOQPUCKFAPHKYFZ-UHFFFAOYSA-N
MW384.23 g/mol
LogP3.21
Rot. Bonds6

About ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169400319) has the molecular formula C15H18BrN3O4 and a molecular weight of 384.23 g/mol. Its IUPAC name is ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169400319
Molecular FormulaC15H18BrN3O4
Molecular Weight384.23 g/mol
Exact Mass383.05
IUPAC Nameethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Br)c(OC(C)C)c(OC)c1
InChIInChI=1S/C15H18BrN3O4/c1-5-22-15(20)13-12(17-19-18-13)9-6-10(16)14(23-8(2)3)11(7-9)21-4/h6-8H,5H2,1-4H3,(H,17,18,19)
InChIKeyOQPUCKFAPHKYFZ-UHFFFAOYSA-N
XLogP3.21
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
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

Analyze ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401143
ethyl 5-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate
CID 169401001
ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169398985
2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
CID 169401067
ethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate
CID 169401394
ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400537
ethyl 2-[4-(5-carbamoyl-2H-triazol-4-yl)-2-chloro-6-methoxyphenoxy]propanoate
CID 169404144
[2-bromo-4-(5-carbamoyl-2H-triazol-4-yl)-6-methoxyphenyl] benzoate
CID 169404005
ethyl 5-[3-chloro-5-ethoxy-4-(1-ethoxy-1-oxopropan-2-yl)oxyphenyl]-2H-triazole-4-carboxylate
CID 169401146
2-[5-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-methoxyphenoxy]-2-phenylacetic acid
CID 169401589
ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401619
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate (CID 169400319) is ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(Br)c(OC(C)C)c(OC)c1.
What is the InChIKey of ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is OQPUCKFAPHKYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O4/c1-5-22-15(20)13-12(17-19-18-13)9-6-10(16)14(23-8(2)3)11(7-9)21-4/h6-8H,5H2,1-4H3,(H,17,18,19).
What are the key properties of ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 384.23 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).