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

C14H13F3N6O3 — CID 1182821

IUPAC3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
SMILESO=C(CCNc1n[nH]c(=O)[nH]c1=O)NN=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N6O3/c15-14(16,17)9-3-1-8(2-4-9)7-19-21-10(24)5-6-18-11-12(25)20-13(26)23-22-11/h1-4,7H,5-6H2,(H,18,22)(H,21,24)(H2,20,23,25,26)
InChIKeyUILKIXZJDRIQCS-UHFFFAOYSA-N
MW370.29 g/mol
LogP0.43
Rot. Bonds6

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

3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide (PubChem CID 1182821) has the molecular formula C14H13F3N6O3 and a molecular weight of 370.29 g/mol. Its IUPAC name is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
PubChem CID1182821
Molecular FormulaC14H13F3N6O3
Molecular Weight370.29 g/mol
Exact Mass370.10
IUPAC Name3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
SMILESO=C(CCNc1n[nH]c(=O)[nH]c1=O)NN=Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N6O3/c15-14(16,17)9-3-1-8(2-4-9)7-19-21-10(24)5-6-18-11-12(25)20-13(26)23-22-11/h1-4,7H,5-6H2,(H,18,22)(H,21,24)(H2,20,23,25,26)
InChIKeyUILKIXZJDRIQCS-UHFFFAOYSA-N
XLogP0.43
TPSA132.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
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
3-((3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino)-N'-(4-(trifluoromethyl)benzylidene)propanehydrazide
CID 5347024
N'-(2-chloro-6-fluorobenzylidene)-3-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]propanohydrazide
CID 5449904
N-[(E)-(2-bromophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 6862623
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
N'-(4-chlorobenzylidene)-3-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]propanohydrazide
CID 5346869
N'-(4-bromobenzylidene)-3-[(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)amino]propanohydrazide
CID 5449896
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-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

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide?
The IUPAC name of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide (CID 1182821) is 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide.
What is the SMILES notation for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide?
The canonical SMILES for 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide is O=C(CCNc1n[nH]c(=O)[nH]c1=O)NN=Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide?
The InChIKey is UILKIXZJDRIQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N6O3/c15-14(16,17)9-3-1-8(2-4-9)7-19-21-10(24)5-6-18-11-12(25)20-13(26)23-22-11/h1-4,7H,5-6H2,(H,18,22)(H,21,24)(H2,20,23,25,26).
What are the key properties of 3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide?
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide has a molecular weight of 370.29 g/mol, XLogP of 0.43, 6 rotatable bonds, 4 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)amino]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide is sourced from PubChem (CID 1182821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).