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

C14H12F3N5O3 — CID 5347114

IUPAC3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3N5O3/c15-14(16,17)9-3-1-8(2-4-9)7-18-21-11(23)6-5-10-12(24)19-13(25)22-20-10/h1-4,7H,5-6H2,(H,21,23)(H2,19,22,24,25)/b18-7+
InChIKeyDAYMSILPDMRJBI-CNHKJKLMSA-N
MW355.28 g/mol
LogP0.56
Rot. Bonds5

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

3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide (PubChem CID 5347114) has the molecular formula C14H12F3N5O3 and a molecular weight of 355.28 g/mol. Its IUPAC name is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
PubChem CID5347114
Molecular FormulaC14H12F3N5O3
Molecular Weight355.28 g/mol
Exact Mass355.09
IUPAC Name3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H12F3N5O3/c15-14(16,17)9-3-1-8(2-4-9)7-18-21-11(23)6-5-10-12(24)19-13(25)22-20-10/h1-4,7H,5-6H2,(H,21,23)(H2,19,22,24,25)/b18-7+
InChIKeyDAYMSILPDMRJBI-CNHKJKLMSA-N
XLogP0.56
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 50.56
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-(3-methyl-6-oxo-4,5-dihydropyridazin-1-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methyleneamino]acetamide
CID 71466636
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
(E)-2-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)-N'-(4-(trifluoromethyl)benzylidene)acetohydrazide
CID 5346859
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
(E)-N'-(2-chloro-6-fluorobenzylidene)-3-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)propanehydrazide
CID 6862661
4-(Trifluoromethyl)benzaldehyde (6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)hydrazone
CID 135412084
2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
CID 5710739

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide?
The IUPAC name of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide (CID 5347114) is 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide.
What is the SMILES notation for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide?
The canonical SMILES for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide is O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide?
The InChIKey is DAYMSILPDMRJBI-CNHKJKLMSA-N. The full InChI is InChI=1S/C14H12F3N5O3/c15-14(16,17)9-3-1-8(2-4-9)7-18-21-11(23)6-5-10-12(24)19-13(25)22-20-10/h1-4,7H,5-6H2,(H,21,23)(H2,19,22,24,25)/b18-7+.
What are the key properties of 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide?
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide has a molecular weight of 355.28 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]propanamide is sourced from PubChem (CID 5347114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).