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

C18H14ClN5O4 — CID 136733729

IUPAC[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=N/Nc2nncc(=O)[nH]2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN5O4/c1-27-15-8-11(9-20-23-18-22-16(25)10-21-24-18)2-7-14(15)28-17(26)12-3-5-13(19)6-4-12/h2-10H,1H3,(H2,22,23,24,25)/b20-9+
InChIKeyRUCMMEKKMLKMIF-AWQFTUOYSA-N
MW399.79 g/mol
LogP2.49
Rot. Bonds6

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

[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 136733729) has the molecular formula C18H14ClN5O4 and a molecular weight of 399.79 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID136733729
Molecular FormulaC18H14ClN5O4
Molecular Weight399.79 g/mol
Exact Mass399.07
IUPAC Name[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=N/Nc2nncc(=O)[nH]2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN5O4/c1-27-15-8-11(9-20-23-18-22-16(25)10-21-24-18)2-7-14(15)28-17(26)12-3-5-13(19)6-4-12/h2-10H,1H3,(H2,22,23,24,25)/b20-9+
InChIKeyRUCMMEKKMLKMIF-AWQFTUOYSA-N
XLogP2.49
TPSA118.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 52.49
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

3-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136859969
3-[(2E)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733238
[2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 110340983
[2-methoxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 135982699
3-[(2E)-2-[(3-methoxy-4-pentoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733216
[4-[[[4-[2-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4110059
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 5225618
[2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 135784996
N-(2,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenoxy]acetamide
CID 136740593
[4-[(E)-(cyclohexanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 51061045
3-[(2E)-2-[(2,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733711
[4-[(E)-[(5-chloro-6-oxo-1H-pyridazin-4-yl)hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 110341005

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 136733729) is [2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is COc1cc(/C=N/Nc2nncc(=O)[nH]2)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is RUCMMEKKMLKMIF-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H14ClN5O4/c1-27-15-8-11(9-20-23-18-22-16(25)10-21-24-18)2-7-14(15)28-17(26)12-3-5-13(19)6-4-12/h2-10H,1H3,(H2,22,23,24,25)/b20-9+.
What are the key properties of [2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 399.79 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[(5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 136733729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).