N-benzyl-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide

C13H14N4O3 — CID 4103758

IUPACN-benzyl-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)NCc1ccccc1
InChIInChI=1S/C13H14N4O3/c18-11(14-8-9-4-2-1-3-5-9)7-6-10-12(19)15-13(20)17-16-10/h1-5H,6-8H2,(H,14,18)(H2,15,17,19,20)
InChIKeyQTDYQUHOUIDAQM-UHFFFAOYSA-N
MW274.28 g/mol
LogP-0.29
Rot. Bonds5

About N-benzyl-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide

N-benzyl-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (PubChem CID 4103758) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-benzyl-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.

Molecular Properties

Compound NameN-benzyl-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
PubChem CID4103758
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-benzyl-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)NCc1ccccc1
InChIInChI=1S/C13H14N4O3/c18-11(14-8-9-4-2-1-3-5-9)7-6-10-12(19)15-13(20)17-16-10/h1-5H,6-8H2,(H,14,18)(H2,15,17,19,20)
InChIKeyQTDYQUHOUIDAQM-UHFFFAOYSA-N
XLogP-0.29
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The IUPAC name of N-benzyl-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (CID 4103758) is N-benzyl-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.
What is the SMILES notation for N-benzyl-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The canonical SMILES for N-benzyl-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is O=C(CCc1n[nH]c(=O)[nH]c1=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The InChIKey is QTDYQUHOUIDAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-11(14-8-9-4-2-1-3-5-9)7-6-10-12(19)15-13(20)17-16-10/h1-5H,6-8H2,(H,14,18)(H2,15,17,19,20).
What are the key properties of N-benzyl-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
N-benzyl-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide has a molecular weight of 274.28 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is sourced from PubChem (CID 4103758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).