dimethyl 5-cyano-3-methyl-4H-triazole-4,5-dicarboxylate

C8H10N4O4 — CID 12574336

IUPACdimethyl 5-cyano-3-methyl-4H-triazole-4,5-dicarboxylate
SMILESCOC(=O)C1N(C)N=NC1(C#N)C(=O)OC
InChIInChI=1S/C8H10N4O4/c1-12-5(6(13)15-2)8(4-9,10-11-12)7(14)16-3/h5H,1-3H3
InChIKeyZJBHYXZAHXCVSD-UHFFFAOYSA-N
MW226.19 g/mol
LogP-0.72
Rot. Bonds2

About dimethyl 5-cyano-3-methyl-4H-triazole-4,5-dicarboxylate

dimethyl 5-cyano-3-methyl-4H-triazole-4,5-dicarboxylate (PubChem CID 12574336) has the molecular formula C8H10N4O4 and a molecular weight of 226.19 g/mol. Its IUPAC name is dimethyl 5-cyano-3-methyl-4H-triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-cyano-3-methyl-4H-triazole-4,5-dicarboxylate
PubChem CID12574336
Molecular FormulaC8H10N4O4
Molecular Weight226.19 g/mol
Exact Mass226.07
IUPAC Namedimethyl 5-cyano-3-methyl-4H-triazole-4,5-dicarboxylate
SMILESCOC(=O)C1N(C)N=NC1(C#N)C(=O)OC
InChIInChI=1S/C8H10N4O4/c1-12-5(6(13)15-2)8(4-9,10-11-12)7(14)16-3/h5H,1-3H3
InChIKeyZJBHYXZAHXCVSD-UHFFFAOYSA-N
XLogP-0.72
TPSA104.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-cyano-3-methyl-4H-triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 5-cyano-3-methyl-4H-triazole-4,5-dicarboxylate (CID 12574336) is dimethyl 5-cyano-3-methyl-4H-triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 5-cyano-3-methyl-4H-triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 5-cyano-3-methyl-4H-triazole-4,5-dicarboxylate is COC(=O)C1N(C)N=NC1(C#N)C(=O)OC.
What is the InChIKey of dimethyl 5-cyano-3-methyl-4H-triazole-4,5-dicarboxylate?
The InChIKey is ZJBHYXZAHXCVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O4/c1-12-5(6(13)15-2)8(4-9,10-11-12)7(14)16-3/h5H,1-3H3.
What are the key properties of dimethyl 5-cyano-3-methyl-4H-triazole-4,5-dicarboxylate?
dimethyl 5-cyano-3-methyl-4H-triazole-4,5-dicarboxylate has a molecular weight of 226.19 g/mol, XLogP of -0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-cyano-3-methyl-4H-triazole-4,5-dicarboxylate is sourced from PubChem (CID 12574336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).