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

C13H13BrN6O3 — CID 5449896

IUPACN-[(Z)-(4-bromophenyl)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\c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN6O3/c14-9-3-1-8(2-4-9)7-16-18-10(21)5-6-15-11-12(22)17-13(23)20-19-11/h1-4,7H,5-6H2,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-7-
InChIKeyQPKYCDJORCUZRV-APSNUPSMSA-N
MW381.19 g/mol
LogP0.17
Rot. Bonds6

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

N-[(Z)-(4-bromophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide (PubChem CID 5449896) has the molecular formula C13H13BrN6O3 and a molecular weight of 381.19 g/mol. Its IUPAC name is N-[(Z)-(4-bromophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide.

Molecular Properties

Compound NameN-[(Z)-(4-bromophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
PubChem CID5449896
Molecular FormulaC13H13BrN6O3
Molecular Weight381.19 g/mol
Exact Mass380.02
IUPAC NameN-[(Z)-(4-bromophenyl)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\c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN6O3/c14-9-3-1-8(2-4-9)7-16-18-10(21)5-6-15-11-12(22)17-13(23)20-19-11/h1-4,7H,5-6H2,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-7-
InChIKeyQPKYCDJORCUZRV-APSNUPSMSA-N
XLogP0.17
TPSA132.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 50.17
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-[(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
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methylideneamino]propanamide
CID 1182821
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'-(2-fluorobenzylidene)acetohydrazide
CID 6865274
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-fluorophenyl)methylideneamino]propanamide
CID 5710737
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-fluorophenyl)methylideneamino]propanamide
CID 687664
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(2-fluorophenyl)methylideneamino]acetamide
CID 687681
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 5392925

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-bromophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The IUPAC name of N-[(Z)-(4-bromophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide (CID 5449896) is N-[(Z)-(4-bromophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide.
What is the SMILES notation for N-[(Z)-(4-bromophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The canonical SMILES for N-[(Z)-(4-bromophenyl)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\c1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-(4-bromophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The InChIKey is QPKYCDJORCUZRV-APSNUPSMSA-N. The full InChI is InChI=1S/C13H13BrN6O3/c14-9-3-1-8(2-4-9)7-16-18-10(21)5-6-15-11-12(22)17-13(23)20-19-11/h1-4,7H,5-6H2,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-7-.
What are the key properties of N-[(Z)-(4-bromophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
N-[(Z)-(4-bromophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide has a molecular weight of 381.19 g/mol, XLogP of 0.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-bromophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide is sourced from PubChem (CID 5449896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).