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

C13H12ClFN6O3 — CID 5449904

IUPACN-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
SMILESO=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1c(F)cccc1Cl
InChIInChI=1S/C13H12ClFN6O3/c14-8-2-1-3-9(15)7(8)6-17-19-10(22)4-5-16-11-12(23)18-13(24)21-20-11/h1-3,6H,4-5H2,(H,16,20)(H,19,22)(H2,18,21,23,24)/b17-6-
InChIKeyOUFCSOOPODDBIP-FMQZQXMHSA-N
MW354.73 g/mol
LogP0.20
Rot. Bonds6

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

N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide (PubChem CID 5449904) has the molecular formula C13H12ClFN6O3 and a molecular weight of 354.73 g/mol. Its IUPAC name is N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide.

Molecular Properties

Compound NameN-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
PubChem CID5449904
Molecular FormulaC13H12ClFN6O3
Molecular Weight354.73 g/mol
Exact Mass354.06
IUPAC NameN-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
SMILESO=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1c(F)cccc1Cl
InChIInChI=1S/C13H12ClFN6O3/c14-8-2-1-3-9(15)7(8)6-17-19-10(22)4-5-16-11-12(23)18-13(24)21-20-11/h1-3,6H,4-5H2,(H,16,20)(H,19,22)(H2,18,21,23,24)/b17-6-
InChIKeyOUFCSOOPODDBIP-FMQZQXMHSA-N
XLogP0.20
TPSA132.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.73
LogP ≤ 50.20
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'}

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

N-[(4-chlorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 687668
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 136787367
N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 136787376
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 110511669
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]propanamide
CID 110511591
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511668
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide
CID 110511621
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 5392925
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]propanamide
CID 110511559
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]propanamide
CID 136787380
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(1-methylindol-3-yl)methylideneamino]propanamide
CID 110511652
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 110511620

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The IUPAC name of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide (CID 5449904) is N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide.
What is the SMILES notation for N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The canonical SMILES for N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide is O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1c(F)cccc1Cl.
What is the InChIKey of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The InChIKey is OUFCSOOPODDBIP-FMQZQXMHSA-N. The full InChI is InChI=1S/C13H12ClFN6O3/c14-8-2-1-3-9(15)7(8)6-17-19-10(22)4-5-16-11-12(23)18-13(24)21-20-11/h1-3,6H,4-5H2,(H,16,20)(H,19,22)(H2,18,21,23,24)/b17-6-.
What are the key properties of N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide has a molecular weight of 354.73 g/mol, XLogP of 0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide is sourced from PubChem (CID 5449904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).