dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate

C12H10BrN3O4 — CID 7184652

IUPACdimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2ccc(Br)cc2)c1C(=O)OC
InChIInChI=1S/C12H10BrN3O4/c1-19-11(17)9-10(12(18)20-2)16(15-14-9)8-5-3-7(13)4-6-8/h3-6H,1-2H3
InChIKeyXLUIGHHLZGCXBV-UHFFFAOYSA-N
MW340.13 g/mol
LogP1.60
Rot. Bonds3

About dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate

dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate (PubChem CID 7184652) has the molecular formula C12H10BrN3O4 and a molecular weight of 340.13 g/mol. Its IUPAC name is dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate
PubChem CID7184652
Molecular FormulaC12H10BrN3O4
Molecular Weight340.13 g/mol
Exact Mass338.99
IUPAC Namedimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2ccc(Br)cc2)c1C(=O)OC
InChIInChI=1S/C12H10BrN3O4/c1-19-11(17)9-10(12(18)20-2)16(15-14-9)8-5-3-7(13)4-6-8/h3-6H,1-2H3
InChIKeyXLUIGHHLZGCXBV-UHFFFAOYSA-N
XLogP1.60
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.13
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-(3,4-dimethylphenyl)triazole-4,5-dicarboxylate
CID 7184649
methyl 5-amino-1-(4-aminophenyl)triazole-4-carboxylate
CID 13135877
tert-butyl 3-(4-bromophenyl)-5-methyltriazole-4-carboxylate
CID 118060458
ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate
CID 118059748
diethyl 1-(4-chlorophenyl)triazole-4,5-dicarboxylate
CID 7184900
methyl 5-ethyl-1-(4-fluorophenyl)triazole-4-carboxylate
CID 94068968
methyl 1-(4-fluorophenyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 94068970
methyl 5-amino-1-(4-bromophenyl)-3-(methylamino)pyrazole-4-carboxylate
CID 102808968
dimethyl 1-(5-phenyl-1H-pyrazol-3-yl)triazole-4,5-dicarboxylate
CID 10568190
methyl 5-amino-1-[4-(4-methylpiperazin-1-yl)phenyl]triazole-4-carboxylate
CID 94939028
1-(4-bromophenyl)-N-[(2-methoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858203
1-(4-bromophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858211

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate (CID 7184652) is dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate is COC(=O)c1nnn(-c2ccc(Br)cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate?
The InChIKey is XLUIGHHLZGCXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O4/c1-19-11(17)9-10(12(18)20-2)16(15-14-9)8-5-3-7(13)4-6-8/h3-6H,1-2H3.
What are the key properties of dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate?
dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate has a molecular weight of 340.13 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-bromophenyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 7184652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).