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

C18H16FN5O3 — CID 110339186

IUPAC5-[(2E)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCOc1cccc(/C=N/Nc2cn[nH]c(=O)n2)c1OCc1ccc(F)cc1
InChIInChI=1S/C18H16FN5O3/c1-26-15-4-2-3-13(9-20-23-16-10-21-24-18(25)22-16)17(15)27-11-12-5-7-14(19)8-6-12/h2-10H,11H2,1H3,(H2,22,23,24,25)/b20-9+
InChIKeyWTWIUIFOPBTKDV-AWQFTUOYSA-N
MW369.36 g/mol
LogP2.34
Rot. Bonds7

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

5-[(2E)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (PubChem CID 110339186) has the molecular formula C18H16FN5O3 and a molecular weight of 369.36 g/mol. Its IUPAC name is 5-[(2E)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name5-[(2E)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
PubChem CID110339186
Molecular FormulaC18H16FN5O3
Molecular Weight369.36 g/mol
Exact Mass369.12
IUPAC Name5-[(2E)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
SMILESCOc1cccc(/C=N/Nc2cn[nH]c(=O)n2)c1OCc1ccc(F)cc1
InChIInChI=1S/C18H16FN5O3/c1-26-15-4-2-3-13(9-20-23-16-10-21-24-18(25)22-16)17(15)27-11-12-5-7-14(19)8-6-12/h2-10H,11H2,1H3,(H2,22,23,24,25)/b20-9+
InChIKeyWTWIUIFOPBTKDV-AWQFTUOYSA-N
XLogP2.34
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(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
5-[(2E)-2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110337104
N-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-fluoroaniline
CID 110840783
5-[2-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 71967176
5-[2-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 71967175
5-chloro-4-[(2Z)-2-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110509757
5-[(2E)-2-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110338572
5-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 2789179
2-[(2E)-2-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 136733641
N-[(E)-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-methylmethanamine
CID 110339208
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-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The IUPAC name of 5-[(2E)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one (CID 110339186) is 5-[(2E)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 5-[(2E)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The canonical SMILES for 5-[(2E)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is COc1cccc(/C=N/Nc2cn[nH]c(=O)n2)c1OCc1ccc(F)cc1.
What is the InChIKey of 5-[(2E)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
The InChIKey is WTWIUIFOPBTKDV-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H16FN5O3/c1-26-15-4-2-3-13(9-20-23-16-10-21-24-18(25)22-16)17(15)27-11-12-5-7-14(19)8-6-12/h2-10H,11H2,1H3,(H2,22,23,24,25)/b20-9+.
What are the key properties of 5-[(2E)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one?
5-[(2E)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one has a molecular weight of 369.36 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 110339186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).