[2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C19H16ClN5O4 — CID 135784996

IUPAC[2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCOc1cc(/C=N\Nc2nnc(C)c(=O)[nH]2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C19H16ClN5O4/c1-11-17(26)22-19(25-23-11)24-21-10-12-7-8-15(16(9-12)28-2)29-18(27)13-5-3-4-6-14(13)20/h3-10H,1-2H3,(H2,22,24,25,26)/b21-10-
InChIKeyPGWDGQGQALHXOA-FBHDLOMBSA-N
MW413.82 g/mol
LogP2.80
Rot. Bonds6

About [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 135784996) has the molecular formula C19H16ClN5O4 and a molecular weight of 413.82 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID135784996
Molecular FormulaC19H16ClN5O4
Molecular Weight413.82 g/mol
Exact Mass413.09
IUPAC Name[2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESCOc1cc(/C=N\Nc2nnc(C)c(=O)[nH]2)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C19H16ClN5O4/c1-11-17(26)22-19(25-23-11)24-21-10-12-7-8-15(16(9-12)28-2)29-18(27)13-5-3-4-6-14(13)20/h3-10H,1-2H3,(H2,22,24,25,26)/b21-10-
InChIKeyPGWDGQGQALHXOA-FBHDLOMBSA-N
XLogP2.80
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 135982699
3-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135721365
[4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6138779
3-[(2E)-2-[[3-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136740643
[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 4292329
3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789147
[4-[[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 3670411
[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 136733729
3-[(2Z)-2-[(3,4-diethoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135720018
[4-[(E)-(benzenesulfonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 6908577
3-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 136733501
3-[(2Z)-2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135590866

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 135784996) is [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is COc1cc(/C=N\Nc2nnc(C)c(=O)[nH]2)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is PGWDGQGQALHXOA-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H16ClN5O4/c1-11-17(26)22-19(25-23-11)24-21-10-12-7-8-15(16(9-12)28-2)29-18(27)13-5-3-4-6-14(13)20/h3-10H,1-2H3,(H2,22,24,25,26)/b21-10-.
What are the key properties of [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 413.82 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 135784996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).