ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate

C12H11BrClN3O3 — CID 169400537

IUPACethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Cl)cc(Br)c1OC
InChIInChI=1S/C12H11BrClN3O3/c1-3-20-12(18)10-9(15-17-16-10)7-4-6(14)5-8(13)11(7)19-2/h4-5H,3H2,1-2H3,(H,15,16,17)
InChIKeySAHGVIRJKLSMOS-UHFFFAOYSA-N
MW360.60 g/mol
LogP3.07
Rot. Bonds4

About ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169400537) has the molecular formula C12H11BrClN3O3 and a molecular weight of 360.60 g/mol. Its IUPAC name is ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169400537
Molecular FormulaC12H11BrClN3O3
Molecular Weight360.60 g/mol
Exact Mass358.97
IUPAC Nameethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(Cl)cc(Br)c1OC
InChIInChI=1S/C12H11BrClN3O3/c1-3-20-12(18)10-9(15-17-16-10)7-4-6(14)5-8(13)11(7)19-2/h4-5H,3H2,1-2H3,(H,15,16,17)
InChIKeySAHGVIRJKLSMOS-UHFFFAOYSA-N
XLogP3.07
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.60
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(3,5-dichloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400413
ethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate
CID 169401826
ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400127
ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401619
ethyl 5-[4-(3,5-dichlorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169400272
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-(3-iodo-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401473
ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169401252
ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate
CID 169400319
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate (CID 169400537) is ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(Cl)cc(Br)c1OC.
What is the InChIKey of ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is SAHGVIRJKLSMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O3/c1-3-20-12(18)10-9(15-17-16-10)7-4-6(14)5-8(13)11(7)19-2/h4-5H,3H2,1-2H3,(H,15,16,17).
What are the key properties of ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 360.60 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).