[2-(2-benzoylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H16N6O4 — CID 9407943

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)NNC(=O)c3ccccc3)nc2n1
InChIInChI=1S/C17H16N6O4/c1-10-8-11(2)23-17(18-10)19-14(22-23)16(26)27-9-13(24)20-21-15(25)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyZIBQISOEOHMVEP-UHFFFAOYSA-N
MW368.35 g/mol
LogP0.36
Rot. Bonds4

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 9407943) has the molecular formula C17H16N6O4 and a molecular weight of 368.35 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID9407943
Molecular FormulaC17H16N6O4
Molecular Weight368.35 g/mol
Exact Mass368.12
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)NNC(=O)c3ccccc3)nc2n1
InChIInChI=1S/C17H16N6O4/c1-10-8-11(2)23-17(18-10)19-14(22-23)16(26)27-9-13(24)20-21-15(25)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyZIBQISOEOHMVEP-UHFFFAOYSA-N
XLogP0.36
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 9407943) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc(C)n2nc(C(=O)OCC(=O)NNC(=O)c3ccccc3)nc2n1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is ZIBQISOEOHMVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4/c1-10-8-11(2)23-17(18-10)19-14(22-23)16(26)27-9-13(24)20-21-15(25)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 368.35 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 9407943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).