3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

C17H13Cl2N5O2 — CID 136733677

IUPAC3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(N/N=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)[nH]1
InChIInChI=1S/C17H13Cl2N5O2/c18-13-5-4-12(15(19)7-13)10-26-14-3-1-2-11(6-14)8-20-23-17-22-16(25)9-21-24-17/h1-9H,10H2,(H2,22,23,24,25)/b20-8+
InChIKeyAINKLQNRHZXCTG-DNTJNYDQSA-N
MW390.23 g/mol
LogP3.50
Rot. Bonds6

About 3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one

3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (PubChem CID 136733677) has the molecular formula C17H13Cl2N5O2 and a molecular weight of 390.23 g/mol. Its IUPAC name is 3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
PubChem CID136733677
Molecular FormulaC17H13Cl2N5O2
Molecular Weight390.23 g/mol
Exact Mass389.04
IUPAC Name3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(N/N=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)[nH]1
InChIInChI=1S/C17H13Cl2N5O2/c18-13-5-4-12(15(19)7-13)10-26-14-3-1-2-11(6-14)8-20-23-17-22-16(25)9-21-24-17/h1-9H,10H2,(H2,22,23,24,25)/b20-8+
InChIKeyAINKLQNRHZXCTG-DNTJNYDQSA-N
XLogP3.50
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 53.50
H-Bond Donors ≤ 52
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

3-[(2E)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733697
N-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-fluoroaniline
CID 110840793
3-[2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135450335
N-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline
CID 110841009
N-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 110841846
[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidenehydrazine
CID 168530136
3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136740643
4-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 1178708
3-[(2E)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733595
3-[(2E)-2-[(3-bromo-4-ethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788960
2-N-[(E)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 5340657
2-[(2Z)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
CID 92847211

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one (CID 136733677) is 3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is O=c1cnnc(N/N=C/c2cccc(OCc3ccc(Cl)cc3Cl)c2)[nH]1.
What is the InChIKey of 3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
The InChIKey is AINKLQNRHZXCTG-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H13Cl2N5O2/c18-13-5-4-12(15(19)7-13)10-26-14-3-1-2-11(6-14)8-20-23-17-22-16(25)9-21-24-17/h1-9H,10H2,(H2,22,23,24,25)/b20-8+.
What are the key properties of 3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one has a molecular weight of 390.23 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 136733677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).