4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanehydrazide

C7H11N5O4 — CID 172841309

IUPAC4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanehydrazide
SMILESNNC(=O)CCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H11N5O4/c8-11-4(13)2-1-3-12-6(15)9-5(14)10-7(12)16/h1-3,8H2,(H,11,13)(H2,9,10,14,15,16)
InChIKeyWVGDAFOBHZUMEO-UHFFFAOYSA-N
MW229.20 g/mol
LogP-3.01
Rot. Bonds4

About 4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanehydrazide

4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanehydrazide (PubChem CID 172841309) has the molecular formula C7H11N5O4 and a molecular weight of 229.20 g/mol. Its IUPAC name is 4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanehydrazide.

Molecular Properties

Compound Name4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanehydrazide
PubChem CID172841309
Molecular FormulaC7H11N5O4
Molecular Weight229.20 g/mol
Exact Mass229.08
IUPAC Name4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanehydrazide
SMILESNNC(=O)CCCn1c(=O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H11N5O4/c8-11-4(13)2-1-3-12-6(15)9-5(14)10-7(12)16/h1-3,8H2,(H,11,13)(H2,9,10,14,15,16)
InChIKeyWVGDAFOBHZUMEO-UHFFFAOYSA-N
XLogP-3.01
TPSA142.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 5-3.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanehydrazide?
The IUPAC name of 4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanehydrazide (CID 172841309) is 4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanehydrazide.
What is the SMILES notation for 4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanehydrazide?
The canonical SMILES for 4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanehydrazide is NNC(=O)CCCn1c(=O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanehydrazide?
The InChIKey is WVGDAFOBHZUMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O4/c8-11-4(13)2-1-3-12-6(15)9-5(14)10-7(12)16/h1-3,8H2,(H,11,13)(H2,9,10,14,15,16).
What are the key properties of 4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanehydrazide?
4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanehydrazide has a molecular weight of 229.20 g/mol, XLogP of -3.01, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanehydrazide is sourced from PubChem (CID 172841309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).