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

C13H11Cl2N5O4S — CID 136787279

IUPACN-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C13H11Cl2N5O4S/c1-5(25-12-11(23)17-13(24)20-19-12)10(22)18-16-4-6-2-7(14)9(21)8(15)3-6/h2-5,21H,1H3,(H,18,22)(H2,17,20,23,24)/b16-4+
InChIKeyVYJXPYQHCPWWPW-AYSLTRBKSA-N
MW404.24 g/mol
LogP1.10
Rot. Bonds5

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

N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide (PubChem CID 136787279) has the molecular formula C13H11Cl2N5O4S and a molecular weight of 404.24 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
PubChem CID136787279
Molecular FormulaC13H11Cl2N5O4S
Molecular Weight404.24 g/mol
Exact Mass402.99
IUPAC NameN-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
SMILESCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C13H11Cl2N5O4S/c1-5(25-12-11(23)17-13(24)20-19-12)10(22)18-16-4-6-2-7(14)9(21)8(15)3-6/h2-5,21H,1H3,(H,18,22)(H2,17,20,23,24)/b16-4+
InChIKeyVYJXPYQHCPWWPW-AYSLTRBKSA-N
XLogP1.10
TPSA140.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 51.10
H-Bond Donors ≤ 54
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-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 136787268
N-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510881
N-[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510924
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
CID 110511018
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]propanamide
CID 110511008
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]propanamide
CID 110510860
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510866
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]propanamide
CID 110511000
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 136787273
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 136787329
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide
CID 110510966
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]propanamide
CID 110511004

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide?
The IUPAC name of N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide (CID 136787279) is N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide?
The canonical SMILES for N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide is CC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)N/N=C/c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide?
The InChIKey is VYJXPYQHCPWWPW-AYSLTRBKSA-N. The full InChI is InChI=1S/C13H11Cl2N5O4S/c1-5(25-12-11(23)17-13(24)20-19-12)10(22)18-16-4-6-2-7(14)9(21)8(15)3-6/h2-5,21H,1H3,(H,18,22)(H2,17,20,23,24)/b16-4+.
What are the key properties of N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide?
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide has a molecular weight of 404.24 g/mol, XLogP of 1.10, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanamide is sourced from PubChem (CID 136787279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).