5-[(2E)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one

C17H13ClFN5O2 — CID 110338572

IUPAC5-[(2E)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESO=c1nc(N/N=C/c2ccccc2OCc2c(F)cccc2Cl)cn[nH]1
InChIInChI=1S/C17H13ClFN5O2/c18-13-5-3-6-14(19)12(13)10-26-15-7-2-1-4-11(15)8-20-23-16-9-21-24-17(25)22-16/h1-9H,10H2,(H2,22,23,24,25)/b20-8+
InChIKeyDBFHFVBSWLTJIP-DNTJNYDQSA-N
MW373.78 g/mol
LogP2.98
Rot. Bonds6

About 5-[(2E)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one

5-[(2E)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (PubChem CID 110338572) has the molecular formula C17H13ClFN5O2 and a molecular weight of 373.78 g/mol. Its IUPAC name is 5-[(2E)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[(2E)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
PubChem CID110338572
Molecular FormulaC17H13ClFN5O2
Molecular Weight373.78 g/mol
Exact Mass373.07
IUPAC Name5-[(2E)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESO=c1nc(N/N=C/c2ccccc2OCc2c(F)cccc2Cl)cn[nH]1
InChIInChI=1S/C17H13ClFN5O2/c18-13-5-3-6-14(19)12(13)10-26-15-7-2-1-4-11(15)8-20-23-16-9-21-24-17(25)22-16/h1-9H,10H2,(H2,22,23,24,25)/b20-8+
InChIKeyDBFHFVBSWLTJIP-DNTJNYDQSA-N
XLogP2.98
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.78
LogP ≤ 52.98
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

5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110337104
5-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2789166
5-[(2E)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110339186
5-[(2E)-2-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110510008
5-[(2E)-2-[(2,3-dimethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110337120
N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382695
5-chloro-4-[(2E)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110338557
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-fluoroaniline
CID 110840868
5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 50871118
5-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2789179
5-[2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 71966470
5-[(2E)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110340177

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[(2E)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (CID 110338572) is 5-[(2E)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[(2E)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[(2E)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is O=c1nc(N/N=C/c2ccccc2OCc2c(F)cccc2Cl)cn[nH]1.
What is the InChIKey of 5-[(2E)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The InChIKey is DBFHFVBSWLTJIP-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H13ClFN5O2/c18-13-5-3-6-14(19)12(13)10-26-15-7-2-1-4-11(15)8-20-23-16-9-21-24-17(25)22-16/h1-9H,10H2,(H2,22,23,24,25)/b20-8+.
What are the key properties of 5-[(2E)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
5-[(2E)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one has a molecular weight of 373.78 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 110338572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).