dimethyl 1-phenyltriazole-4,5-dicarboxylate

C12H11N3O4 — CID 555744

IUPACdimethyl 1-phenyltriazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C12H11N3O4/c1-18-11(16)9-10(12(17)19-2)15(14-13-9)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyKCKQEVLPVNRLNX-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.84
Rot. Bonds3

About dimethyl 1-phenyltriazole-4,5-dicarboxylate

dimethyl 1-phenyltriazole-4,5-dicarboxylate (PubChem CID 555744) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is dimethyl 1-phenyltriazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-phenyltriazole-4,5-dicarboxylate
PubChem CID555744
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Namedimethyl 1-phenyltriazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C12H11N3O4/c1-18-11(16)9-10(12(17)19-2)15(14-13-9)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyKCKQEVLPVNRLNX-UHFFFAOYSA-N
XLogP0.84
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 12005332
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CID 1228916
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CID 1234903
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CID 555209
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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-phenyltriazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-phenyltriazole-4,5-dicarboxylate (CID 555744) is dimethyl 1-phenyltriazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-phenyltriazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-phenyltriazole-4,5-dicarboxylate is COC(=O)c1nnn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-phenyltriazole-4,5-dicarboxylate?
The InChIKey is KCKQEVLPVNRLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-18-11(16)9-10(12(17)19-2)15(14-13-9)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of dimethyl 1-phenyltriazole-4,5-dicarboxylate?
dimethyl 1-phenyltriazole-4,5-dicarboxylate has a molecular weight of 261.24 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-phenyltriazole-4,5-dicarboxylate is sourced from PubChem (CID 555744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).