3-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

C19H18BrN5O3 — CID 135400231

IUPAC3-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(N/N=C/c3ccc(Br)cc3)[nH]c2=O)cc1OC
InChIInChI=1S/C19H18BrN5O3/c1-27-16-8-5-13(10-17(16)28-2)9-15-18(26)22-19(25-23-15)24-21-11-12-3-6-14(20)7-4-12/h3-8,10-11H,9H2,1-2H3,(H2,22,24,25,26)/b21-11+
InChIKeyPLGVUVLEIQUTQE-SRZZPIQSSA-N
MW444.29 g/mol
LogP2.98
Rot. Bonds7

About 3-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

3-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135400231) has the molecular formula C19H18BrN5O3 and a molecular weight of 444.29 g/mol. Its IUPAC name is 3-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135400231
Molecular FormulaC19H18BrN5O3
Molecular Weight444.29 g/mol
Exact Mass443.06
IUPAC Name3-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(N/N=C/c3ccc(Br)cc3)[nH]c2=O)cc1OC
InChIInChI=1S/C19H18BrN5O3/c1-27-16-8-5-13(10-17(16)28-2)9-15-18(26)22-19(25-23-15)24-21-11-12-3-6-14(20)7-4-12/h3-8,10-11H,9H2,1-2H3,(H2,22,24,25,26)/b21-11+
InChIKeyPLGVUVLEIQUTQE-SRZZPIQSSA-N
XLogP2.98
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 52.98
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

3-[(2E)-2-butylidenehydrazinyl]-6-(3,4-dimethoxybenzyl)-1,2,4-triazin-5(2H)-one
CID 135400233
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135484238
6-benzyl-3-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135506051
6-benzyl-3-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135526872
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-heptylidenehydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135526886
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135421191
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135421222
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135517100
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(4-hydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135521447
3-[(2E)-2-(2,4-dihydroxybenzylidene)hydrazinyl]-6-(3,4-dimethoxybenzyl)-1,2,4-triazin-5(2H)-one
CID 135517094
4-amino-6-[(4-methoxyphenyl)methyl]-3-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,2,4-triazin-5-one
CID 70693720
6-[(3,4-dimethoxyphenyl)methyl]-3-[(2-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methylhydrazo]-2H-1,2,4-triazin-5-one
CID 135444359

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135400231) is 3-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(N/N=C/c3ccc(Br)cc3)[nH]c2=O)cc1OC.
What is the InChIKey of 3-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is PLGVUVLEIQUTQE-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H18BrN5O3/c1-27-16-8-5-13(10-17(16)28-2)9-15-18(26)22-19(25-23-15)24-21-11-12-3-6-14(20)7-4-12/h3-8,10-11H,9H2,1-2H3,(H2,22,24,25,26)/b21-11+.
What are the key properties of 3-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 444.29 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135400231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).