dimethyl 1-benzyltriazole-4,5-dicarboxylate

C13H13N3O4 — CID 1234903

IUPACdimethyl 1-benzyltriazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(Cc2ccccc2)c1C(=O)OC
InChIInChI=1S/C13H13N3O4/c1-19-12(17)10-11(13(18)20-2)16(15-14-10)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyVJJJUFPCCWACER-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.90
Rot. Bonds4

About dimethyl 1-benzyltriazole-4,5-dicarboxylate

dimethyl 1-benzyltriazole-4,5-dicarboxylate (PubChem CID 1234903) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is dimethyl 1-benzyltriazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyltriazole-4,5-dicarboxylate
PubChem CID1234903
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Namedimethyl 1-benzyltriazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(Cc2ccccc2)c1C(=O)OC
InChIInChI=1S/C13H13N3O4/c1-19-12(17)10-11(13(18)20-2)16(15-14-10)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyVJJJUFPCCWACER-UHFFFAOYSA-N
XLogP0.90
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 15990529
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CID 15990545
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CID 15988206
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CID 5068175
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CID 14927492
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CID 2794831
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CID 12005380
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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyltriazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-benzyltriazole-4,5-dicarboxylate (CID 1234903) is dimethyl 1-benzyltriazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyltriazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyltriazole-4,5-dicarboxylate is COC(=O)c1nnn(Cc2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-benzyltriazole-4,5-dicarboxylate?
The InChIKey is VJJJUFPCCWACER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-19-12(17)10-11(13(18)20-2)16(15-14-10)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of dimethyl 1-benzyltriazole-4,5-dicarboxylate?
dimethyl 1-benzyltriazole-4,5-dicarboxylate has a molecular weight of 275.26 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyltriazole-4,5-dicarboxylate is sourced from PubChem (CID 1234903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).