dimethyl 1-(3,4-dichlorophenyl)triazole-4,5-dicarboxylate

C12H9Cl2N3O4 — CID 1485795

IUPACdimethyl 1-(3,4-dichlorophenyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2ccc(Cl)c(Cl)c2)c1C(=O)OC
InChIInChI=1S/C12H9Cl2N3O4/c1-20-11(18)9-10(12(19)21-2)17(16-15-9)6-3-4-7(13)8(14)5-6/h3-5H,1-2H3
InChIKeyLAABOCWJVZIUKY-UHFFFAOYSA-N
MW330.13 g/mol
LogP2.15
Rot. Bonds3

About dimethyl 1-(3,4-dichlorophenyl)triazole-4,5-dicarboxylate

dimethyl 1-(3,4-dichlorophenyl)triazole-4,5-dicarboxylate (PubChem CID 1485795) has the molecular formula C12H9Cl2N3O4 and a molecular weight of 330.13 g/mol. Its IUPAC name is dimethyl 1-(3,4-dichlorophenyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3,4-dichlorophenyl)triazole-4,5-dicarboxylate
PubChem CID1485795
Molecular FormulaC12H9Cl2N3O4
Molecular Weight330.13 g/mol
Exact Mass329.00
IUPAC Namedimethyl 1-(3,4-dichlorophenyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2ccc(Cl)c(Cl)c2)c1C(=O)OC
InChIInChI=1S/C12H9Cl2N3O4/c1-20-11(18)9-10(12(19)21-2)17(16-15-9)6-3-4-7(13)8(14)5-6/h3-5H,1-2H3
InChIKeyLAABOCWJVZIUKY-UHFFFAOYSA-N
XLogP2.15
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-{2-[(3-chlorophenyl)amino]-2-oxoethyl}-1H-1,2,3-triazole-4,5-dicarboxylate
CID 3241360
1-(3-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 838346
dimethyl 1-(3,5-dichlorophenyl)-1H-1,2,3-triazole-4,5-dicarboxylate
CID 2738978
dimethyl 1-(3-chlorophenyl)-1H-1,2,3-triazole-4,5-dicarboxylate
CID 2739032
1-(4-chlorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 4979941
dimethyl 1-(4-chlorophenyl)-1H-1,2,3-triazole-4,5-dicarboxylate
CID 7184646
dimethyl 1-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazole-4,5-dicarboxylate
CID 2738984
Methyl 5-(methoxymethyl)-1-phenyltriazole-4-carboxylate
CID 2748759
Methyl 1-(4-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-1H-1,2,3-triazole-4-carboxylate
CID 2825088
Dimethyl 1-phenyl-1H-1,2,3-triazole-4,5-dicarboxylate
CID 555744
dimethyl 1-(3-chloro-2-methylphenyl)-1H-1,2,3-triazole-4,5-dicarboxylate
CID 7185173
Dimethyl 1-(2-fluorophenyl)triazole-4,5-dicarboxylate
CID 20852258

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3,4-dichlorophenyl)triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(3,4-dichlorophenyl)triazole-4,5-dicarboxylate (CID 1485795) is dimethyl 1-(3,4-dichlorophenyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3,4-dichlorophenyl)triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(3,4-dichlorophenyl)triazole-4,5-dicarboxylate is COC(=O)c1nnn(-c2ccc(Cl)c(Cl)c2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(3,4-dichlorophenyl)triazole-4,5-dicarboxylate?
The InChIKey is LAABOCWJVZIUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O4/c1-20-11(18)9-10(12(19)21-2)17(16-15-9)6-3-4-7(13)8(14)5-6/h3-5H,1-2H3.
What are the key properties of dimethyl 1-(3,4-dichlorophenyl)triazole-4,5-dicarboxylate?
dimethyl 1-(3,4-dichlorophenyl)triazole-4,5-dicarboxylate has a molecular weight of 330.13 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3,4-dichlorophenyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 1485795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).