dimethyl 1-methyltriazole-4,5-dicarboxylate

C7H9N3O4 — CID 12574370

IUPACdimethyl 1-methyltriazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(C)c1C(=O)OC
InChIInChI=1S/C7H9N3O4/c1-10-5(7(12)14-3)4(8-9-10)6(11)13-2/h1-3H3
InChIKeyGNVGANLYVPXSIX-UHFFFAOYSA-N
MW199.17 g/mol
LogP-0.61
Rot. Bonds2

About dimethyl 1-methyltriazole-4,5-dicarboxylate

dimethyl 1-methyltriazole-4,5-dicarboxylate (PubChem CID 12574370) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is dimethyl 1-methyltriazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methyltriazole-4,5-dicarboxylate
PubChem CID12574370
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Namedimethyl 1-methyltriazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(C)c1C(=O)OC
InChIInChI=1S/C7H9N3O4/c1-10-5(7(12)14-3)4(8-9-10)6(11)13-2/h1-3H3
InChIKeyGNVGANLYVPXSIX-UHFFFAOYSA-N
XLogP-0.61
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methyltriazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-methyltriazole-4,5-dicarboxylate (CID 12574370) is dimethyl 1-methyltriazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-methyltriazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-methyltriazole-4,5-dicarboxylate is COC(=O)c1nnn(C)c1C(=O)OC.
What is the InChIKey of dimethyl 1-methyltriazole-4,5-dicarboxylate?
The InChIKey is GNVGANLYVPXSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4/c1-10-5(7(12)14-3)4(8-9-10)6(11)13-2/h1-3H3.
What are the key properties of dimethyl 1-methyltriazole-4,5-dicarboxylate?
dimethyl 1-methyltriazole-4,5-dicarboxylate has a molecular weight of 199.17 g/mol, XLogP of -0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methyltriazole-4,5-dicarboxylate is sourced from PubChem (CID 12574370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).