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

C17H15ClN6O4 — CID 7862794

IUPAC[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)NNC(=O)c3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C17H15ClN6O4/c1-9-7-10(2)24-17(19-9)20-14(23-24)16(27)28-8-13(25)21-22-15(26)11-3-5-12(18)6-4-11/h3-7H,8H2,1-2H3,(H,21,25)(H,22,26)
InChIKeySAGDOKWMVABIDL-UHFFFAOYSA-N
MW402.80 g/mol
LogP1.01
Rot. Bonds4

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

[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 7862794) has the molecular formula C17H15ClN6O4 and a molecular weight of 402.80 g/mol. Its IUPAC name is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID7862794
Molecular FormulaC17H15ClN6O4
Molecular Weight402.80 g/mol
Exact Mass402.08
IUPAC Name[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc(C)n2nc(C(=O)OCC(=O)NNC(=O)c3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C17H15ClN6O4/c1-9-7-10(2)24-17(19-9)20-14(23-24)16(27)28-8-13(25)21-22-15(26)11-3-5-12(18)6-4-11/h3-7H,8H2,1-2H3,(H,21,25)(H,22,26)
InChIKeySAGDOKWMVABIDL-UHFFFAOYSA-N
XLogP1.01
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 51.01
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-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 7862794) is [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-[2-(4-chlorobenzoyl)hydrazinyl]-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)c3ccc(Cl)cc3)nc2n1.
What is the InChIKey of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is SAGDOKWMVABIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O4/c1-9-7-10(2)24-17(19-9)20-14(23-24)16(27)28-8-13(25)21-22-15(26)11-3-5-12(18)6-4-11/h3-7H,8H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 402.80 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 7862794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).