[2-acetyloxy-4-[2-oxo-4-(2-phenylhydrazinyl)-1,3,5-triazin-1-yl]phenyl] acetate

C19H17N5O5 — CID 54445749

IUPAC[2-acetyloxy-4-[2-oxo-4-(2-phenylhydrazinyl)-1,3,5-triazin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-n2cnc(NNc3ccccc3)nc2=O)cc1OC(C)=O
InChIInChI=1S/C19H17N5O5/c1-12(25)28-16-9-8-15(10-17(16)29-13(2)26)24-11-20-18(21-19(24)27)23-22-14-6-4-3-5-7-14/h3-11,22H,1-2H3,(H,21,23,27)
InChIKeyWRJMPRQONCUKQG-UHFFFAOYSA-N
MW395.38 g/mol
LogP1.92
Rot. Bonds6

About [2-acetyloxy-4-[2-oxo-4-(2-phenylhydrazinyl)-1,3,5-triazin-1-yl]phenyl] acetate

[2-acetyloxy-4-[2-oxo-4-(2-phenylhydrazinyl)-1,3,5-triazin-1-yl]phenyl] acetate (PubChem CID 54445749) has the molecular formula C19H17N5O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is [2-acetyloxy-4-[2-oxo-4-(2-phenylhydrazinyl)-1,3,5-triazin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-[2-oxo-4-(2-phenylhydrazinyl)-1,3,5-triazin-1-yl]phenyl] acetate
PubChem CID54445749
Molecular FormulaC19H17N5O5
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name[2-acetyloxy-4-[2-oxo-4-(2-phenylhydrazinyl)-1,3,5-triazin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-n2cnc(NNc3ccccc3)nc2=O)cc1OC(C)=O
InChIInChI=1S/C19H17N5O5/c1-12(25)28-16-9-8-15(10-17(16)29-13(2)26)24-11-20-18(21-19(24)27)23-22-14-6-4-3-5-7-14/h3-11,22H,1-2H3,(H,21,23,27)
InChIKeyWRJMPRQONCUKQG-UHFFFAOYSA-N
XLogP1.92
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[2-oxo-4-(2-phenylhydrazinyl)-1,3,5-triazin-1-yl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-[2-oxo-4-(2-phenylhydrazinyl)-1,3,5-triazin-1-yl]phenyl] acetate (CID 54445749) is [2-acetyloxy-4-[2-oxo-4-(2-phenylhydrazinyl)-1,3,5-triazin-1-yl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-[2-oxo-4-(2-phenylhydrazinyl)-1,3,5-triazin-1-yl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-[2-oxo-4-(2-phenylhydrazinyl)-1,3,5-triazin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(-n2cnc(NNc3ccccc3)nc2=O)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-[2-oxo-4-(2-phenylhydrazinyl)-1,3,5-triazin-1-yl]phenyl] acetate?
The InChIKey is WRJMPRQONCUKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5/c1-12(25)28-16-9-8-15(10-17(16)29-13(2)26)24-11-20-18(21-19(24)27)23-22-14-6-4-3-5-7-14/h3-11,22H,1-2H3,(H,21,23,27).
What are the key properties of [2-acetyloxy-4-[2-oxo-4-(2-phenylhydrazinyl)-1,3,5-triazin-1-yl]phenyl] acetate?
[2-acetyloxy-4-[2-oxo-4-(2-phenylhydrazinyl)-1,3,5-triazin-1-yl]phenyl] acetate has a molecular weight of 395.38 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[2-oxo-4-(2-phenylhydrazinyl)-1,3,5-triazin-1-yl]phenyl] acetate is sourced from PubChem (CID 54445749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).