dimethyl 2H-triazole-4,5-dicarboxylate

C6H7N3O4 — CID 593356

IUPACdimethyl 2H-triazole-4,5-dicarboxylate
SMILESCOC(=O)c1n[nH]nc1C(=O)OC
InChIInChI=1S/C6H7N3O4/c1-12-5(10)3-4(6(11)13-2)8-9-7-3/h1-2H3,(H,7,8,9)
InChIKeyHNGGSWPHMZXFNN-UHFFFAOYSA-N
MW185.14 g/mol
LogP-0.62
Rot. Bonds2

About dimethyl 2H-triazole-4,5-dicarboxylate

dimethyl 2H-triazole-4,5-dicarboxylate (PubChem CID 593356) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is dimethyl 2H-triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2H-triazole-4,5-dicarboxylate
PubChem CID593356
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Namedimethyl 2H-triazole-4,5-dicarboxylate
SMILESCOC(=O)c1n[nH]nc1C(=O)OC
InChIInChI=1S/C6H7N3O4/c1-12-5(10)3-4(6(11)13-2)8-9-7-3/h1-2H3,(H,7,8,9)
InChIKeyHNGGSWPHMZXFNN-UHFFFAOYSA-N
XLogP-0.62
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 78046
Dimethyl 1,2,5-thiadiazole-3,4-dicarboxylate
CID 11138142
5-(Methoxymethyl)-2H-triazole-4-carboxylic acid
CID 97619424
methyl 4-(hydroxymethyl)-1H-1,2,3-triazole-5-carboxylate
CID 131500388
methyl 5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 10307866
5-Carboxy-4-ethoxycarbonyl-1,2,3-triazole
CID 12998518
Di(n-butyl)-1h-1,2,3-triazole-4,5-dicarboxylate
CID 12998534
Dimethyl tetrazinedicarboxylate
CID 77512007
Ethyl 5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylate
CID 57574489
ethyl 5-(difluoromethoxymethyl)-2H-triazole-4-carboxylate
CID 91595726
ethyl 5-(difluoromethyl)-2H-triazole-4-carboxylate
CID 102644844
methyl 5-(difluoromethyl)-1H-1,2,3-triazole-4-carboxylate
CID 150150631

Frequently Asked Questions

What is the IUPAC name of dimethyl 2H-triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2H-triazole-4,5-dicarboxylate (CID 593356) is dimethyl 2H-triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2H-triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2H-triazole-4,5-dicarboxylate is COC(=O)c1n[nH]nc1C(=O)OC.
What is the InChIKey of dimethyl 2H-triazole-4,5-dicarboxylate?
The InChIKey is HNGGSWPHMZXFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-12-5(10)3-4(6(11)13-2)8-9-7-3/h1-2H3,(H,7,8,9).
What are the key properties of dimethyl 2H-triazole-4,5-dicarboxylate?
dimethyl 2H-triazole-4,5-dicarboxylate has a molecular weight of 185.14 g/mol, XLogP of -0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2H-triazole-4,5-dicarboxylate is sourced from PubChem (CID 593356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).