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

C12H9Cl2N3O4 — CID 2738978

IUPACdimethyl 1-(3,5-dichlorophenyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2cc(Cl)cc(Cl)c2)c1C(=O)OC
InChIInChI=1S/C12H9Cl2N3O4/c1-20-11(18)9-10(12(19)21-2)17(16-15-9)8-4-6(13)3-7(14)5-8/h3-5H,1-2H3
InChIKeyLSJSBPSQMXWXPH-UHFFFAOYSA-N
MW330.13 g/mol
LogP2.15
Rot. Bonds3

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

dimethyl 1-(3,5-dichlorophenyl)triazole-4,5-dicarboxylate (PubChem CID 2738978) has the molecular formula C12H9Cl2N3O4 and a molecular weight of 330.13 g/mol. Its IUPAC name is dimethyl 1-(3,5-dichlorophenyl)triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3,5-dichlorophenyl)triazole-4,5-dicarboxylate
PubChem CID2738978
Molecular FormulaC12H9Cl2N3O4
Molecular Weight330.13 g/mol
Exact Mass329.00
IUPAC Namedimethyl 1-(3,5-dichlorophenyl)triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2cc(Cl)cc(Cl)c2)c1C(=O)OC
InChIInChI=1S/C12H9Cl2N3O4/c1-20-11(18)9-10(12(19)21-2)17(16-15-9)8-4-6(13)3-7(14)5-8/h3-5H,1-2H3
InChIKeyLSJSBPSQMXWXPH-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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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3,5-dichlorophenyl)triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-(3,5-dichlorophenyl)triazole-4,5-dicarboxylate (CID 2738978) is dimethyl 1-(3,5-dichlorophenyl)triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3,5-dichlorophenyl)triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(3,5-dichlorophenyl)triazole-4,5-dicarboxylate is COC(=O)c1nnn(-c2cc(Cl)cc(Cl)c2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-(3,5-dichlorophenyl)triazole-4,5-dicarboxylate?
The InChIKey is LSJSBPSQMXWXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O4/c1-20-11(18)9-10(12(19)21-2)17(16-15-9)8-4-6(13)3-7(14)5-8/h3-5H,1-2H3.
What are the key properties of dimethyl 1-(3,5-dichlorophenyl)triazole-4,5-dicarboxylate?
dimethyl 1-(3,5-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-(3,5-dichlorophenyl)triazole-4,5-dicarboxylate is sourced from PubChem (CID 2738978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).