dimethyl 1-(3-chloro-4-fluorophenyl)triazole-4,5-dicarboxylate

C12H9ClFN3O4 — CID 2738984

IUPACdimethyl 1-(3-chloro-4-fluorophenyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2ccc(F)c(Cl)c2)c1C(=O)OC
InChIInChI=1S/C12H9ClFN3O4/c1-20-11(18)9-10(12(19)21-2)17(16-15-9)6-3-4-8(14)7(13)5-6/h3-5H,1-2H3
InChIKeyCDTQPIROJRNJKW-UHFFFAOYSA-N
MW313.67 g/mol
LogP1.63
Rot. Bonds3

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

dimethyl 1-(3-chloro-4-fluorophenyl)triazole-4,5-dicarboxylate (PubChem CID 2738984) has the molecular formula C12H9ClFN3O4 and a molecular weight of 313.67 g/mol. Its IUPAC name is dimethyl 1-(3-chloro-4-fluorophenyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-chloro-4-fluorophenyl)triazole-4,5-dicarboxylate
PubChem CID2738984
Molecular FormulaC12H9ClFN3O4
Molecular Weight313.67 g/mol
Exact Mass313.03
IUPAC Namedimethyl 1-(3-chloro-4-fluorophenyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2ccc(F)c(Cl)c2)c1C(=O)OC
InChIInChI=1S/C12H9ClFN3O4/c1-20-11(18)9-10(12(19)21-2)17(16-15-9)6-3-4-8(14)7(13)5-6/h3-5H,1-2H3
InChIKeyCDTQPIROJRNJKW-UHFFFAOYSA-N
XLogP1.63
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.67
LogP ≤ 51.63
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
1H-1,2,3-Triazole-4-carboxylic acid, 1-(3-chloro-4-fluorophenyl)-5-methyl-
CID 43142070
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
ethyl 5-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxylate
CID 1228916
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-(3,4-dichlorophenyl)-1H-1,2,3-triazole-4,5-dicarboxylate
CID 1485795
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
Ethyl 1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 43836256

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-chloro-4-fluorophenyl)triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(3-chloro-4-fluorophenyl)triazole-4,5-dicarboxylate (CID 2738984) is dimethyl 1-(3-chloro-4-fluorophenyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-chloro-4-fluorophenyl)triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-chloro-4-fluorophenyl)triazole-4,5-dicarboxylate is COC(=O)c1nnn(-c2ccc(F)c(Cl)c2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(3-chloro-4-fluorophenyl)triazole-4,5-dicarboxylate?
The InChIKey is CDTQPIROJRNJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O4/c1-20-11(18)9-10(12(19)21-2)17(16-15-9)6-3-4-8(14)7(13)5-6/h3-5H,1-2H3.
What are the key properties of dimethyl 1-(3-chloro-4-fluorophenyl)triazole-4,5-dicarboxylate?
dimethyl 1-(3-chloro-4-fluorophenyl)triazole-4,5-dicarboxylate has a molecular weight of 313.67 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-chloro-4-fluorophenyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 2738984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).