[2-acetyloxy-4-(4-hydrazinyl-6-oxo-1H-1,3,5-triazin-2-yl)phenyl] acetate

C13H13N5O5 — CID 135609565

IUPAC[2-acetyloxy-4-(4-hydrazinyl-6-oxo-1H-1,3,5-triazin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(NN)nc(=O)[nH]2)cc1OC(C)=O
InChIInChI=1S/C13H13N5O5/c1-6(19)22-9-4-3-8(5-10(9)23-7(2)20)11-15-12(18-14)17-13(21)16-11/h3-5H,14H2,1-2H3,(H2,15,16,17,18,21)
InChIKeyUCLIEINWQDVUCG-UHFFFAOYSA-N
MW319.28 g/mol
LogP-0.03
Rot. Bonds4

About [2-acetyloxy-4-(4-hydrazinyl-6-oxo-1H-1,3,5-triazin-2-yl)phenyl] acetate

[2-acetyloxy-4-(4-hydrazinyl-6-oxo-1H-1,3,5-triazin-2-yl)phenyl] acetate (PubChem CID 135609565) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is [2-acetyloxy-4-(4-hydrazinyl-6-oxo-1H-1,3,5-triazin-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-(4-hydrazinyl-6-oxo-1H-1,3,5-triazin-2-yl)phenyl] acetate
PubChem CID135609565
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC Name[2-acetyloxy-4-(4-hydrazinyl-6-oxo-1H-1,3,5-triazin-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(NN)nc(=O)[nH]2)cc1OC(C)=O
InChIInChI=1S/C13H13N5O5/c1-6(19)22-9-4-3-8(5-10(9)23-7(2)20)11-15-12(18-14)17-13(21)16-11/h3-5H,14H2,1-2H3,(H2,15,16,17,18,21)
InChIKeyUCLIEINWQDVUCG-UHFFFAOYSA-N
XLogP-0.03
TPSA149.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-(4-hydrazinyl-6-oxo-1H-1,3,5-triazin-2-yl)phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-(4-hydrazinyl-6-oxo-1H-1,3,5-triazin-2-yl)phenyl] acetate (CID 135609565) is [2-acetyloxy-4-(4-hydrazinyl-6-oxo-1H-1,3,5-triazin-2-yl)phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-(4-hydrazinyl-6-oxo-1H-1,3,5-triazin-2-yl)phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-(4-hydrazinyl-6-oxo-1H-1,3,5-triazin-2-yl)phenyl] acetate is CC(=O)Oc1ccc(-c2nc(NN)nc(=O)[nH]2)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-(4-hydrazinyl-6-oxo-1H-1,3,5-triazin-2-yl)phenyl] acetate?
The InChIKey is UCLIEINWQDVUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5/c1-6(19)22-9-4-3-8(5-10(9)23-7(2)20)11-15-12(18-14)17-13(21)16-11/h3-5H,14H2,1-2H3,(H2,15,16,17,18,21).
What are the key properties of [2-acetyloxy-4-(4-hydrazinyl-6-oxo-1H-1,3,5-triazin-2-yl)phenyl] acetate?
[2-acetyloxy-4-(4-hydrazinyl-6-oxo-1H-1,3,5-triazin-2-yl)phenyl] acetate has a molecular weight of 319.28 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-(4-hydrazinyl-6-oxo-1H-1,3,5-triazin-2-yl)phenyl] acetate is sourced from PubChem (CID 135609565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).