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

C13H10F3N5O3 — CID 5346859

IUPAC2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H10F3N5O3/c14-13(15,16)8-3-1-7(2-4-8)6-17-20-10(22)5-9-11(23)18-12(24)21-19-9/h1-4,6H,5H2,(H,20,22)(H2,18,21,23,24)/b17-6+
InChIKeyACSFJECHCFUSEU-UBKPWBPPSA-N
MW341.25 g/mol
LogP0.17
Rot. Bonds4

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

2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 5346859) has the molecular formula C13H10F3N5O3 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
PubChem CID5346859
Molecular FormulaC13H10F3N5O3
Molecular Weight341.25 g/mol
Exact Mass341.07
IUPAC Name2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H10F3N5O3/c14-13(15,16)8-3-1-7(2-4-8)6-17-20-10(22)5-9-11(23)18-12(24)21-19-9/h1-4,6H,5H2,(H,20,22)(H2,18,21,23,24)/b17-6+
InChIKeyACSFJECHCFUSEU-UBKPWBPPSA-N
XLogP0.17
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[(E)-(3-chlorophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide
CID 6862580
2-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(1E)-3-phenylpropylidene]acetohydrazide
CID 9582574
2-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-phenylmethylidene]acetohydrazide
CID 6863844
(E)-2-((3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)thio)-N'-(4-(trifluoromethyl)benzylidene)acetohydrazide
CID 6862651
N'-[(E)-(2-chloro-6-fluorophenyl)methylidene]-2-(3,5-dihydroxy-1,2,4-triazin-6-yl)acetohydrazide
CID 6865280
3-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-YL)-N'-[(E)-phenylmethylidene]propanehydrazide
CID 6863872
(Z)-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-(2-fluorobenzylidene)acetohydrazide
CID 5344058
3-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-{(E)-[4-(trifluoromethyl)phenyl]methylidene}propanehydrazide
CID 5347114
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(Z)-(4-fluorophenyl)methylideneamino]propanamide
CID 5398286
3-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-(4-fluorophenyl)methylidene]propanehydrazide
CID 6862581
2-(3,5-dihydroxy-1,2,4-triazin-6-yl)-N'-[(E)-(4-fluorophenyl)methylidene]acetohydrazide
CID 6862582
4-(Trifluoromethyl)benzaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135412084

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 5346859) is 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is O=C(Cc1n[nH]c(=O)[nH]c1=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)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The InChIKey is ACSFJECHCFUSEU-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H10F3N5O3/c14-13(15,16)8-3-1-7(2-4-8)6-17-20-10(22)5-9-11(23)18-12(24)21-19-9/h1-4,6H,5H2,(H,20,22)(H2,18,21,23,24)/b17-6+.
What are the key properties of 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 341.25 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 5346859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).