N-[4-[(E)-[[6-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl]acetamide

C21H22N6O4 — CID 135641152

IUPACN-[4-[(E)-[[6-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl]acetamide
SMILESCOc1ccc(Cc2nnc(N/N=C/c3ccc(NC(C)=O)cc3)[nH]c2=O)cc1OC
InChIInChI=1S/C21H22N6O4/c1-13(28)23-16-7-4-14(5-8-16)12-22-26-21-24-20(29)17(25-27-21)10-15-6-9-18(30-2)19(11-15)31-3/h4-9,11-12H,10H2,1-3H3,(H,23,28)(H2,24,26,27,29)/b22-12+
InChIKeyFVEFKNWAKNVVFH-WSDLNYQXSA-N
MW422.45 g/mol
LogP2.18
Rot. Bonds8

About N-[4-[(E)-[[6-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl]acetamide

N-[4-[(E)-[[6-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl]acetamide (PubChem CID 135641152) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[4-[(E)-[[6-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-[[6-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl]acetamide
PubChem CID135641152
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC NameN-[4-[(E)-[[6-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl]acetamide
SMILESCOc1ccc(Cc2nnc(N/N=C/c3ccc(NC(C)=O)cc3)[nH]c2=O)cc1OC
InChIInChI=1S/C21H22N6O4/c1-13(28)23-16-7-4-14(5-8-16)12-22-26-21-24-20(29)17(25-27-21)10-15-6-9-18(30-2)19(11-15)31-3/h4-9,11-12H,10H2,1-3H3,(H,23,28)(H2,24,26,27,29)/b22-12+
InChIKeyFVEFKNWAKNVVFH-WSDLNYQXSA-N
XLogP2.18
TPSA130.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.18
H-Bond Donors ≤ 53
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'}

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Related Compounds

6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135517100
6-[(3,4-dimethoxyphenyl)methyl]-3-[(2E)-2-[(2-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135479822
6-[(3,4-dimethoxyphenyl)methyl]-3-[(2Z)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136897368
6-benzyl-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135544495
3-(3,4-dimethoxyanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561081
6-tert-butyl-3-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135831046
N-[4-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 135561138
3-[(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135721365
3-[(2E)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136789147
[2-methoxy-4-[(E)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 4-fluorobenzoate
CID 135982699
[2-methoxy-4-[(Z)-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 135784996
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]acetamide
CID 141461725

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-[[6-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-[[6-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl]acetamide (CID 135641152) is N-[4-[(E)-[[6-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-[[6-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-[[6-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl]acetamide is COc1ccc(Cc2nnc(N/N=C/c3ccc(NC(C)=O)cc3)[nH]c2=O)cc1OC.
What is the InChIKey of N-[4-[(E)-[[6-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl]acetamide?
The InChIKey is FVEFKNWAKNVVFH-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-13(28)23-16-7-4-14(5-8-16)12-22-26-21-24-20(29)17(25-27-21)10-15-6-9-18(30-2)19(11-15)31-3/h4-9,11-12H,10H2,1-3H3,(H,23,28)(H2,24,26,27,29)/b22-12+.
What are the key properties of N-[4-[(E)-[[6-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl]acetamide?
N-[4-[(E)-[[6-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl]acetamide has a molecular weight of 422.45 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-[[6-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]hydrazinylidene]methyl]phenyl]acetamide is sourced from PubChem (CID 135641152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).