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

C13H11ClFN5O3 — CID 6862661

IUPACN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C13H11ClFN5O3/c14-8-2-1-3-9(15)7(8)6-16-19-11(21)5-4-10-12(22)17-13(23)20-18-10/h1-3,6H,4-5H2,(H,19,21)(H2,17,20,22,23)/b16-6+
InChIKeyVQUBQGVPCLTPFG-OMCISZLKSA-N
MW339.71 g/mol
LogP0.33
Rot. Bonds5

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

N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (PubChem CID 6862661) has the molecular formula C13H11ClFN5O3 and a molecular weight of 339.71 g/mol. Its IUPAC name is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.

Molecular Properties

Compound NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
PubChem CID6862661
Molecular FormulaC13H11ClFN5O3
Molecular Weight339.71 g/mol
Exact Mass339.05
IUPAC NameN-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide
SMILESO=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1c(F)cccc1Cl
InChIInChI=1S/C13H11ClFN5O3/c14-8-2-1-3-9(15)7(8)6-16-19-11(21)5-4-10-12(22)17-13(23)20-18-10/h1-3,6H,4-5H2,(H,19,21)(H2,17,20,22,23)/b16-6+
InChIKeyVQUBQGVPCLTPFG-OMCISZLKSA-N
XLogP0.33
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.71
LogP ≤ 50.33
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The IUPAC name of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide (CID 6862661) is N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide.
What is the SMILES notation for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The canonical SMILES for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1c(F)cccc1Cl.
What is the InChIKey of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
The InChIKey is VQUBQGVPCLTPFG-OMCISZLKSA-N. The full InChI is InChI=1S/C13H11ClFN5O3/c14-8-2-1-3-9(15)7(8)6-16-19-11(21)5-4-10-12(22)17-13(23)20-18-10/h1-3,6H,4-5H2,(H,19,21)(H2,17,20,22,23)/b16-6+.
What are the key properties of N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide?
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide has a molecular weight of 339.71 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)propanamide is sourced from PubChem (CID 6862661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).