ethyl 5-methyl-2H-1,2,4-triazonine-3-carboxylate

C10H13N3O2 — CID 139498899

IUPACethyl 5-methyl-2H-1,2,4-triazonine-3-carboxylate
SMILESCCOC(=O)c1nc(C)ccccn[nH]1
InChIInChI=1S/C10H13N3O2/c1-3-15-10(14)9-12-8(2)6-4-5-7-11-13-9/h4-7H,3H2,1-2H3,(H,12,13)/b5-4-,8-6-,11-7-
InChIKeyUHSNGGWQWLPJOK-AVLLDWPXSA-N
MW207.23 g/mol
LogP1.41
Rot. Bonds2

About ethyl 5-methyl-2H-1,2,4-triazonine-3-carboxylate

ethyl 5-methyl-2H-1,2,4-triazonine-3-carboxylate (PubChem CID 139498899) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is ethyl 5-methyl-2H-1,2,4-triazonine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2H-1,2,4-triazonine-3-carboxylate
PubChem CID139498899
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Nameethyl 5-methyl-2H-1,2,4-triazonine-3-carboxylate
SMILESCCOC(=O)c1nc(C)ccccn[nH]1
InChIInChI=1S/C10H13N3O2/c1-3-15-10(14)9-12-8(2)6-4-5-7-11-13-9/h4-7H,3H2,1-2H3,(H,12,13)/b5-4-,8-6-,11-7-
InChIKeyUHSNGGWQWLPJOK-AVLLDWPXSA-N
XLogP1.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2H-1,2,4-triazonine-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2H-1,2,4-triazonine-3-carboxylate (CID 139498899) is ethyl 5-methyl-2H-1,2,4-triazonine-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2H-1,2,4-triazonine-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2H-1,2,4-triazonine-3-carboxylate is CCOC(=O)c1nc(C)ccccn[nH]1.
What is the InChIKey of ethyl 5-methyl-2H-1,2,4-triazonine-3-carboxylate?
The InChIKey is UHSNGGWQWLPJOK-AVLLDWPXSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-3-15-10(14)9-12-8(2)6-4-5-7-11-13-9/h4-7H,3H2,1-2H3,(H,12,13)/b5-4-,8-6-,11-7-.
What are the key properties of ethyl 5-methyl-2H-1,2,4-triazonine-3-carboxylate?
ethyl 5-methyl-2H-1,2,4-triazonine-3-carboxylate has a molecular weight of 207.23 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2H-1,2,4-triazonine-3-carboxylate is sourced from PubChem (CID 139498899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).