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

C12H11N5O5 — CID 21238738

IUPAC3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(4-nitrophenyl)propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N5O5/c18-10(6-5-9-11(19)14-12(20)16-15-9)13-7-1-3-8(4-2-7)17(21)22/h1-4H,5-6H2,(H,13,18)(H2,14,16,19,20)
InChIKeyZMZIACYXZNZBBY-UHFFFAOYSA-N
MW305.25 g/mol
LogP-0.06
Rot. Bonds5

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

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(4-nitrophenyl)propanamide (PubChem CID 21238738) has the molecular formula C12H11N5O5 and a molecular weight of 305.25 g/mol. Its IUPAC name is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(4-nitrophenyl)propanamide
PubChem CID21238738
Molecular FormulaC12H11N5O5
Molecular Weight305.25 g/mol
Exact Mass305.08
IUPAC Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(4-nitrophenyl)propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N5O5/c18-10(6-5-9-11(19)14-12(20)16-15-9)13-7-1-3-8(4-2-7)17(21)22/h1-4H,5-6H2,(H,13,18)(H2,14,16,19,20)
InChIKeyZMZIACYXZNZBBY-UHFFFAOYSA-N
XLogP-0.06
TPSA150.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(4-nitrophenyl)butanamide
CID 4586248
2-nitro-N-(4-nitrophenyl)acetamide
CID 19743312
2-aminooxy-N-(4-nitrophenyl)acetamide
CID 159220259
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid
CID 119912234
N-(4-fluorophenyl)-3-(4-nitrophenyl)sulfanylpropanamide
CID 926005
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]propanamide
CID 110511471
N-(4-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 2960166
3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide
CID 18121776
3-(2-chlorophenyl)-N-[4-(4-nitrophenyl)sulfonylphenyl]propanamide
CID 29252079

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(4-nitrophenyl)propanamide?
The IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(4-nitrophenyl)propanamide (CID 21238738) is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(4-nitrophenyl)propanamide?
The canonical SMILES for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(4-nitrophenyl)propanamide is O=C(CCc1n[nH]c(=O)[nH]c1=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(4-nitrophenyl)propanamide?
The InChIKey is ZMZIACYXZNZBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O5/c18-10(6-5-9-11(19)14-12(20)16-15-9)13-7-1-3-8(4-2-7)17(21)22/h1-4H,5-6H2,(H,13,18)(H2,14,16,19,20).
What are the key properties of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(4-nitrophenyl)propanamide?
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(4-nitrophenyl)propanamide has a molecular weight of 305.25 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 21238738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).