4-(2H-triazol-4-yl)-N-(2,4,6-trioxo-1,3-diazinan-5-yl)benzamide

C13H10N6O4 — CID 153311522

IUPAC4-(2H-triazol-4-yl)-N-(2,4,6-trioxo-1,3-diazinan-5-yl)benzamide
SMILESO=C1NC(=O)C(NC(=O)c2ccc(-c3cn[nH]n3)cc2)C(=O)N1
InChIInChI=1S/C13H10N6O4/c20-10(15-9-11(21)16-13(23)17-12(9)22)7-3-1-6(2-4-7)8-5-14-19-18-8/h1-5,9H,(H,15,20)(H,14,18,19)(H2,16,17,21,22,23)
InChIKeyKORAXVJKZRMOAZ-UHFFFAOYSA-N
MW314.26 g/mol
LogP-1.06
Rot. Bonds3

About 4-(2H-triazol-4-yl)-N-(2,4,6-trioxo-1,3-diazinan-5-yl)benzamide

4-(2H-triazol-4-yl)-N-(2,4,6-trioxo-1,3-diazinan-5-yl)benzamide (PubChem CID 153311522) has the molecular formula C13H10N6O4 and a molecular weight of 314.26 g/mol. Its IUPAC name is 4-(2H-triazol-4-yl)-N-(2,4,6-trioxo-1,3-diazinan-5-yl)benzamide.

Molecular Properties

Compound Name4-(2H-triazol-4-yl)-N-(2,4,6-trioxo-1,3-diazinan-5-yl)benzamide
PubChem CID153311522
Molecular FormulaC13H10N6O4
Molecular Weight314.26 g/mol
Exact Mass314.08
IUPAC Name4-(2H-triazol-4-yl)-N-(2,4,6-trioxo-1,3-diazinan-5-yl)benzamide
SMILESO=C1NC(=O)C(NC(=O)c2ccc(-c3cn[nH]n3)cc2)C(=O)N1
InChIInChI=1S/C13H10N6O4/c20-10(15-9-11(21)16-13(23)17-12(9)22)7-3-1-6(2-4-7)8-5-14-19-18-8/h1-5,9H,(H,15,20)(H,14,18,19)(H2,16,17,21,22,23)
InChIKeyKORAXVJKZRMOAZ-UHFFFAOYSA-N
XLogP-1.06
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2H-triazol-4-yl)-N-(2,4,6-trioxo-1,3-diazinan-5-yl)benzamide?
The IUPAC name of 4-(2H-triazol-4-yl)-N-(2,4,6-trioxo-1,3-diazinan-5-yl)benzamide (CID 153311522) is 4-(2H-triazol-4-yl)-N-(2,4,6-trioxo-1,3-diazinan-5-yl)benzamide.
What is the SMILES notation for 4-(2H-triazol-4-yl)-N-(2,4,6-trioxo-1,3-diazinan-5-yl)benzamide?
The canonical SMILES for 4-(2H-triazol-4-yl)-N-(2,4,6-trioxo-1,3-diazinan-5-yl)benzamide is O=C1NC(=O)C(NC(=O)c2ccc(-c3cn[nH]n3)cc2)C(=O)N1.
What is the InChIKey of 4-(2H-triazol-4-yl)-N-(2,4,6-trioxo-1,3-diazinan-5-yl)benzamide?
The InChIKey is KORAXVJKZRMOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O4/c20-10(15-9-11(21)16-13(23)17-12(9)22)7-3-1-6(2-4-7)8-5-14-19-18-8/h1-5,9H,(H,15,20)(H,14,18,19)(H2,16,17,21,22,23).
What are the key properties of 4-(2H-triazol-4-yl)-N-(2,4,6-trioxo-1,3-diazinan-5-yl)benzamide?
4-(2H-triazol-4-yl)-N-(2,4,6-trioxo-1,3-diazinan-5-yl)benzamide has a molecular weight of 314.26 g/mol, XLogP of -1.06, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2H-triazol-4-yl)-N-(2,4,6-trioxo-1,3-diazinan-5-yl)benzamide is sourced from PubChem (CID 153311522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).