ethyl 8-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate

C14H11BrN4O2 — CID 46900216

IUPACethyl 8-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2)c2nncn2n1
InChIInChI=1S/C14H11BrN4O2/c1-2-21-14(20)12-7-11(9-3-5-10(15)6-4-9)13-17-16-8-19(13)18-12/h3-8H,2H2,1H3
InChIKeyLHMGAQHCDLSIDR-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.73
Rot. Bonds3

About ethyl 8-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate

ethyl 8-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate (PubChem CID 46900216) has the molecular formula C14H11BrN4O2 and a molecular weight of 347.17 g/mol. Its IUPAC name is ethyl 8-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate
PubChem CID46900216
Molecular FormulaC14H11BrN4O2
Molecular Weight347.17 g/mol
Exact Mass346.01
IUPAC Nameethyl 8-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(Br)cc2)c2nncn2n1
InChIInChI=1S/C14H11BrN4O2/c1-2-21-14(20)12-7-11(9-3-5-10(15)6-4-9)13-17-16-8-19(13)18-12/h3-8H,2H2,1H3
InChIKeyLHMGAQHCDLSIDR-UHFFFAOYSA-N
XLogP2.73
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(4-bromophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate
CID 23143530
ethyl 5-(3-bromophenyl)-1-methylpyrazole-3-carboxylate
CID 57428257
ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082509
ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1221802
ethyl 2-amino-5-(4-bromophenyl)-4-methylbenzoate
CID 102741992
ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate
CID 42878867
ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate
CID 14643812
ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872786
ethyl 3-(4-bromophenyl)triazole-4-carboxylate
CID 71266147
ethyl 5-(3,4-dichlorophenyl)-1-methylpyrazole-3-carboxylate
CID 67452186
ethyl 1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 52951154
ethyl 1-[2-(4-bromophenyl)-2-oxoethyl]triazole-4-carboxylate
CID 122241517

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate?
The IUPAC name of ethyl 8-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate (CID 46900216) is ethyl 8-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 8-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 8-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate is CCOC(=O)c1cc(-c2ccc(Br)cc2)c2nncn2n1.
What is the InChIKey of ethyl 8-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate?
The InChIKey is LHMGAQHCDLSIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O2/c1-2-21-14(20)12-7-11(9-3-5-10(15)6-4-9)13-17-16-8-19(13)18-12/h3-8H,2H2,1H3.
What are the key properties of ethyl 8-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate?
ethyl 8-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate has a molecular weight of 347.17 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4-bromophenyl)-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxylate is sourced from PubChem (CID 46900216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).