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

C13H11F3N6O3 — CID 5347043

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N6O3/c14-13(15,16)8-3-1-7(2-4-8)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+
InChIKeyYFFCOEAHDWYWHS-BLLMUTORSA-N
MW356.26 g/mol
LogP0.04
Rot. Bonds5

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 5347043) 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-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
PubChem CID5347043
Molecular FormulaC13H11F3N6O3
Molecular Weight356.26 g/mol
Exact Mass356.08
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILESO=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N6O3/c14-13(15,16)8-3-1-7(2-4-8)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+
InChIKeyYFFCOEAHDWYWHS-BLLMUTORSA-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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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]acetamide?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 5347043) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is O=C(CNc1n[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)amino]-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The InChIKey is YFFCOEAHDWYWHS-BLLMUTORSA-N. The full InChI is InChI=1S/C13H11F3N6O3/c14-13(15,16)8-3-1-7(2-4-8)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-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-[4-(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-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 5347043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).