ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate

C16H20BrN3O4 — CID 169401143

IUPACethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Br)c(OCC(C)C)c(OC)c1
InChIInChI=1S/C16H20BrN3O4/c1-5-23-16(21)14-13(18-20-19-14)10-6-11(17)15(12(7-10)22-4)24-8-9(2)3/h6-7,9H,5,8H2,1-4H3,(H,18,19,20)
InChIKeyIPHPYFLZZUATPV-UHFFFAOYSA-N
MW398.26 g/mol
LogP3.45
Rot. Bonds7

About ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169401143) has the molecular formula C16H20BrN3O4 and a molecular weight of 398.26 g/mol. Its IUPAC name is ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
PubChem CID169401143
Molecular FormulaC16H20BrN3O4
Molecular Weight398.26 g/mol
Exact Mass397.06
IUPAC Nameethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Br)c(OCC(C)C)c(OC)c1
InChIInChI=1S/C16H20BrN3O4/c1-5-23-16(21)14-13(18-20-19-14)10-6-11(17)15(12(7-10)22-4)24-8-9(2)3/h6-7,9H,5,8H2,1-4H3,(H,18,19,20)
InChIKeyIPHPYFLZZUATPV-UHFFFAOYSA-N
XLogP3.45
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate
CID 169400319
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-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400360
5-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2H-triazole-4-carboxamide
CID 169403795
ethyl 5-[2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400116
ethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate
CID 169401394
ethyl 5-[3-(3-chloropropoxy)-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169401727
5-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169404022
ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400537

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate (CID 169401143) is ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(Br)c(OCC(C)C)c(OC)c1.
What is the InChIKey of ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is IPHPYFLZZUATPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O4/c1-5-23-16(21)14-13(18-20-19-14)10-6-11(17)15(12(7-10)22-4)24-8-9(2)3/h6-7,9H,5,8H2,1-4H3,(H,18,19,20).
What are the key properties of ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-bromo-5-methoxy-4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 398.26 g/mol, XLogP of 3.45, 7 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-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).