2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide

C14H13F3N6O3 — CID 5346980

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
SMILESCC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N6O3/c1-7(19-10-12(25)20-13(26)23-21-10)11(24)22-18-6-8-2-4-9(5-3-8)14(15,16)17/h2-7H,1H3,(H,19,21)(H,22,24)(H2,20,23,25,26)/b18-6+
InChIKeyALVWBNNCGBSLGM-NGYBGAFCSA-N
MW370.29 g/mol
LogP0.43
Rot. Bonds5

About 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide (PubChem CID 5346980) has the molecular formula C14H13F3N6O3 and a molecular weight of 370.29 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
PubChem CID5346980
Molecular FormulaC14H13F3N6O3
Molecular Weight370.29 g/mol
Exact Mass370.10
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
SMILESCC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N6O3/c1-7(19-10-12(25)20-13(26)23-21-10)11(24)22-18-6-8-2-4-9(5-3-8)14(15,16)17/h2-7H,1H3,(H,19,21)(H,22,24)(H2,20,23,25,26)/b18-6+
InChIKeyALVWBNNCGBSLGM-NGYBGAFCSA-N
XLogP0.43
TPSA132.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dihydroxy-1,2,4-triazin-6-yl)amino]-N'-[(E)-phenylmethylidene]propanehydrazide (non-preferred name)
CID 9582603
(E)-2-((3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino)-N'-(2-phenylpropylidene)acetohydrazide
CID 9582577
3-((3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino)-N'-(4-(trifluoromethyl)benzylidene)propanehydrazide
CID 5347024
N-[(E)-benzylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 6863889
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
CID 6864480
2-[(3,5-dihydroxy-1,2,4-triazin-6-yl)amino]-N'-[(E)-(2-fluorophenyl)methylidene]propanehydrazide (non-preferred name)
CID 9582602
N'-[(E)-(2-Chloro-6-fluorophenyl)methylidene]-2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-YL)amino]propanohydrazide
CID 9582606
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 1182821
3-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]-N'-(2-fluorobenzylidene)propanohydrazide
CID 5344084
2-[(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-YL)amino]-N'-[(E)-[4-(trifluoromethyl)phenyl]methylidene]acetohydrazide
CID 5347043
(Z)-2-((3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino)-N'-(2-(trifluoromethyl)benzylidene)acetohydrazide
CID 5450134
2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]-N'-(2-fluorobenzylidene)acetohydrazide
CID 6865274

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide (CID 5346980) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide is CC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide?
The InChIKey is ALVWBNNCGBSLGM-NGYBGAFCSA-N. The full InChI is InChI=1S/C14H13F3N6O3/c1-7(19-10-12(25)20-13(26)23-21-10)11(24)22-18-6-8-2-4-9(5-3-8)14(15,16)17/h2-7H,1H3,(H,19,21)(H,22,24)(H2,20,23,25,26)/b18-6+.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide has a molecular weight of 370.29 g/mol, XLogP of 0.43, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide is sourced from PubChem (CID 5346980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).