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

C13H11F3N6O3 — CID 5450134

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C13H11F3N6O3/c14-13(15,16)8-4-2-1-3-7(8)5-18-20-9(23)6-17-10-11(24)19-12(25)22-21-10/h1-5H,6H2,(H,17,21)(H,20,23)(H2,19,22,24,25)/b18-5-
InChIKeyRGJFQPZNXFVRMG-DVZOWYKESA-N
MW356.26 g/mol
LogP0.04
Rot. Bonds5

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 5450134) has the molecular formula C13H11F3N6O3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
PubChem CID5450134
Molecular FormulaC13H11F3N6O3
Molecular Weight356.26 g/mol
Exact Mass356.08
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C13H11F3N6O3/c14-13(15,16)8-4-2-1-3-7(8)5-18-20-9(23)6-17-10-11(24)19-12(25)22-21-10/h1-5H,6H2,(H,17,21)(H,20,23)(H2,19,22,24,25)/b18-5-
InChIKeyRGJFQPZNXFVRMG-DVZOWYKESA-N
XLogP0.04
TPSA132.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 50.04
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
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}propanohydrazide
CID 5346980
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
2-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]-N'-(2-fluorobenzylidene)acetohydrazide
CID 6865274
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-fluorophenyl)methylideneamino]propanamide
CID 5710737

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 5450134) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The InChIKey is RGJFQPZNXFVRMG-DVZOWYKESA-N. The full InChI is InChI=1S/C13H11F3N6O3/c14-13(15,16)8-4-2-1-3-7(8)5-18-20-9(23)6-17-10-11(24)19-12(25)22-21-10/h1-5H,6H2,(H,17,21)(H,20,23)(H2,19,22,24,25)/b18-5-.
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 356.26 g/mol, XLogP of 0.04, 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-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 5450134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).