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

C13H13ClN6O4 — CID 136787376

IUPACN-[(E)-(3-chloro-4-hydroxyphenyl)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(O)c(Cl)c1
InChIInChI=1S/C13H13ClN6O4/c14-8-5-7(1-2-9(8)21)6-16-18-10(22)3-4-15-11-12(23)17-13(24)20-19-11/h1-2,5-6,21H,3-4H2,(H,15,19)(H,18,22)(H2,17,20,23,24)/b16-6+
InChIKeyIMTDIVXCFGBVCJ-OMCISZLKSA-N
MW352.74 g/mol
LogP-0.23
Rot. Bonds6

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

N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide (PubChem CID 136787376) has the molecular formula C13H13ClN6O4 and a molecular weight of 352.74 g/mol. Its IUPAC name is N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
PubChem CID136787376
Molecular FormulaC13H13ClN6O4
Molecular Weight352.74 g/mol
Exact Mass352.07
IUPAC NameN-[(E)-(3-chloro-4-hydroxyphenyl)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(O)c(Cl)c1
InChIInChI=1S/C13H13ClN6O4/c14-8-5-7(1-2-9(8)21)6-16-18-10(22)3-4-15-11-12(23)17-13(24)20-19-11/h1-2,5-6,21H,3-4H2,(H,15,19)(H,18,22)(H2,17,20,23,24)/b16-6+
InChIKeyIMTDIVXCFGBVCJ-OMCISZLKSA-N
XLogP-0.23
TPSA152.33 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.74
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136787389
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-propan-2-ylphenyl)methylideneamino]propanamide
CID 110511669
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(4-ethylphenyl)methylideneamino]propanamide
CID 110511621
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 136787367
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511536
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 5449904
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 136732637
N-[(E)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 110511601
N-[(E)-(2,4-dihydroxy-5-nitrophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 136787372
3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]-N-[(E)-(5-methylfuran-2-yl)methylideneamino]propanamide
CID 110511559

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The IUPAC name of N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide (CID 136787376) is N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide.
What is the SMILES notation for N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The canonical SMILES for N-[(E)-(3-chloro-4-hydroxyphenyl)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(O)c(Cl)c1.
What is the InChIKey of N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
The InChIKey is IMTDIVXCFGBVCJ-OMCISZLKSA-N. The full InChI is InChI=1S/C13H13ClN6O4/c14-8-5-7(1-2-9(8)21)6-16-18-10(22)3-4-15-11-12(23)17-13(24)20-19-11/h1-2,5-6,21H,3-4H2,(H,15,19)(H,18,22)(H2,17,20,23,24)/b16-6+.
What are the key properties of N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide?
N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide has a molecular weight of 352.74 g/mol, XLogP of -0.23, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide is sourced from PubChem (CID 136787376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).